sodium;tert-butyl 4-amino-4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[(3-methylcyclohexanecarbonyl)amino]piperidine-1-carboxylate;tert-butyl 2-[(1S,3R)-3-methylcyclohexyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate;dichloromethane;hydroxyazanide;methane;3-methylcyclohexane-1-carboxylic acid;2-[(1S,3R)-3-methylcyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C73H126Cl2N13NaO12 — CID 158778779

IUPACsodium;tert-butyl 4-amino-4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[(3-methylcyclohexanecarbonyl)amino]piperidine-1-carboxylate;tert-butyl 2-[(1S,3R)-3-methylcyclohexyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate;dichloromethane;hydroxyazanide;methane;3-methylcyclohexane-1-carboxylic acid;2-[(1S,3R)-3-methylcyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESC.CC(C)(C)OC(=O)N1CCC(N)(C#N)CC1.CC1CCCC(C(=O)NC2(C#N)CCN(C(=O)OC(C)(C)C)CC2)C1.CC1CCCC(C(=O)O)C1.C[C@@H]1CCC[C@H](C2=NC3(CCN(C(=O)OC(C)(C)C)CC3)C(=O)N2)C1.C[C@@H]1CCC[C@H](C2=NC3(CCNCC3)C(=O)N2)C1.ClCCl.[NH-]O.[Na+]
InChIInChI=1S/2C19H31N3O3.C14H23N3O.C11H19N3O2.C8H14O2.CH2Cl2.CH4.H2NO.Na/c1-13-6-5-7-14(12-13)15-20-16(23)19(21-15)8-10-22(11-9-19)17(24)25-18(2,3)4;1-14-6-5-7-15(12-14)16(23)21-19(13-20)8-10-22(11-9-19)17(24)25-18(2,3)4;1-10-3-2-4-11(9-10)12-16-13(18)14(17-12)5-7-15-8-6-14;1-10(2,3)16-9(15)14-6-4-11(13,8-12)5-7-14;1-6-3-2-4-7(5-6)8(9)10;2-1-3;;1-2;/h13-14H,5-12H2,1-4H3,(H,20,21,23);14-15H,5-12H2,1-4H3,(H,21,23);10-11,15H,2-9H2,1H3,(H,16,17,18);4-7,13H2,1-3H3;6-7H,2-5H2,1H3,(H,9,10);1H2;1H4;1-2H;/q;;;;;;;-1;+1/t13-,14+;;10-,11+;;;;;;/m1.1....../s1
InChIKeyIQUPGLBGDAKBOV-AYKOCETHSA-N
MW1471.79 g/mol
LogP10.42
Rot. Bonds5

About sodium;tert-butyl 4-amino-4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[(3-methylcyclohexanecarbonyl)amino]piperidine-1-carboxylate;tert-butyl 2-[(1S,3R)-3-methylcyclohexyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate;dichloromethane;hydroxyazanide;methane;3-methylcyclohexane-1-carboxylic acid;2-[(1S,3R)-3-methylcyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

sodium;tert-butyl 4-amino-4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[(3-methylcyclohexanecarbonyl)amino]piperidine-1-carboxylate;tert-butyl 2-[(1S,3R)-3-methylcyclohexyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate;dichloromethane;hydroxyazanide;methane;3-methylcyclohexane-1-carboxylic acid;2-[(1S,3R)-3-methylcyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 158778779) has the molecular formula C73H126Cl2N13NaO12 and a molecular weight of 1471.79 g/mol. Its IUPAC name is sodium;tert-butyl 4-amino-4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[(3-methylcyclohexanecarbonyl)amino]piperidine-1-carboxylate;tert-butyl 2-[(1S,3R)-3-methylcyclohexyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate;dichloromethane;hydroxyazanide;methane;3-methylcyclohexane-1-carboxylic acid;2-[(1S,3R)-3-methylcyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Namesodium;tert-butyl 4-amino-4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[(3-methylcyclohexanecarbonyl)amino]piperidine-1-carboxylate;tert-butyl 2-[(1S,3R)-3-methylcyclohexyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate;dichloromethane;hydroxyazanide;methane;3-methylcyclohexane-1-carboxylic acid;2-[(1S,3R)-3-methylcyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID158778779
Molecular FormulaC73H126Cl2N13NaO12
Molecular Weight1471.79 g/mol
Exact Mass1469.89
IUPAC Namesodium;tert-butyl 4-amino-4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[(3-methylcyclohexanecarbonyl)amino]piperidine-1-carboxylate;tert-butyl 2-[(1S,3R)-3-methylcyclohexyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate;dichloromethane;hydroxyazanide;methane;3-methylcyclohexane-1-carboxylic acid;2-[(1S,3R)-3-methylcyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESC.CC(C)(C)OC(=O)N1CCC(N)(C#N)CC1.CC1CCCC(C(=O)NC2(C#N)CCN(C(=O)OC(C)(C)C)CC2)C1.CC1CCCC(C(=O)O)C1.C[C@@H]1CCC[C@H](C2=NC3(CCN(C(=O)OC(C)(C)C)CC3)C(=O)N2)C1.C[C@@H]1CCC[C@H](C2=NC3(CCNCC3)C(=O)N2)C1.ClCCl.[NH-]O.[Na+]
InChIInChI=1S/2C19H31N3O3.C14H23N3O.C11H19N3O2.C8H14O2.CH2Cl2.CH4.H2NO.Na/c1-13-6-5-7-14(12-13)15-20-16(23)19(21-15)8-10-22(11-9-19)17(24)25-18(2,3)4;1-14-6-5-7-15(12-14)16(23)21-19(13-20)8-10-22(11-9-19)17(24)25-18(2,3)4;1-10-3-2-4-11(9-10)12-16-13(18)14(17-12)5-7-15-8-6-14;1-10(2,3)16-9(15)14-6-4-11(13,8-12)5-7-14;1-6-3-2-4-7(5-6)8(9)10;2-1-3;;1-2;/h13-14H,5-12H2,1-4H3,(H,20,21,23);14-15H,5-12H2,1-4H3,(H,21,23);10-11,15H,2-9H2,1H3,(H,16,17,18);4-7,13H2,1-3H3;6-7H,2-5H2,1H3,(H,9,10);1H2;1H4;1-2H;/q;;;;;;;-1;+1/t13-,14+;;10-,11+;;;;;;/m1.1....../s1
InChIKeyIQUPGLBGDAKBOV-AYKOCETHSA-N
XLogP10.42
TPSA367.60 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds5
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001471.79
LogP ≤ 510.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium;tert-butyl 4-amino-4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[(3-methylcyclohexanecarbonyl)amino]piperidine-1-carboxylate;tert-butyl 2-[(1S,3R)-3-methylcyclohexyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate;dichloromethane;hydroxyazanide;methane;3-methylcyclohexane-1-carboxylic acid;2-[(1S,3R)-3-methylcyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
CID 70933430
tert-butyl 4-cyano-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 136590338
tert-butyl 4-(adamantane-1-carbonylamino)-4-cyanopiperidine-1-carboxylate
CID 70933972
4-aminopiperidine-4-carboxamide;tert-butyl 4-amino-4-carbamoylpiperidine-1-carboxylate;dichloromethane
CID 158250448
tert-butyl 2-(4-cyanophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
CID 66817658
4-cyano-4-[[3-cyclohexyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoyl]amino]piperidine-1-carboxylic acid
CID 22063243
tert-butyl 2-amino-2-cyano-7-azaspiro[3.5]nonane-7-carboxylate
CID 137433030
tert-butyl (3R)-3-amino-3-cyanopyrrolidine-1-carboxylate
CID 86330831
ethyl 4-cyano-4-[[(2S)-3-cyclohexyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]propanoyl]amino]piperidine-1-carboxylate
CID 59901090
1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;pyrrolidine-2,5-dione
CID 67620494
tert-butyl 4,4-bis(hydroxymethyl)piperidine-1-carboxylate;[4-(hydroxymethyl)piperidin-4-yl]methanol
CID 161037215
potassium;tert-butyl 4-amino-4-carbamoylpiperidine-1-carboxylate;tert-butyl 4-carbamoyl-4-[(4-cyanobenzoyl)amino]piperidine-1-carboxylate;tert-butyl 2-(4-carbamoylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate;4-cyanobenzoic acid;2-methylpropan-2-ol;2-methylpropan-2-olate
CID 162173784

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl 4-amino-4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[(3-methylcyclohexanecarbonyl)amino]piperidine-1-carboxylate;tert-butyl 2-[(1S,3R)-3-methylcyclohexyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate;dichloromethane;hydroxyazanide;methane;3-methylcyclohexane-1-carboxylic acid;2-[(1S,3R)-3-methylcyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of sodium;tert-butyl 4-amino-4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[(3-methylcyclohexanecarbonyl)amino]piperidine-1-carboxylate;tert-butyl 2-[(1S,3R)-3-methylcyclohexyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate;dichloromethane;hydroxyazanide;methane;3-methylcyclohexane-1-carboxylic acid;2-[(1S,3R)-3-methylcyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 158778779) is sodium;tert-butyl 4-amino-4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[(3-methylcyclohexanecarbonyl)amino]piperidine-1-carboxylate;tert-butyl 2-[(1S,3R)-3-methylcyclohexyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate;dichloromethane;hydroxyazanide;methane;3-methylcyclohexane-1-carboxylic acid;2-[(1S,3R)-3-methylcyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for sodium;tert-butyl 4-amino-4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[(3-methylcyclohexanecarbonyl)amino]piperidine-1-carboxylate;tert-butyl 2-[(1S,3R)-3-methylcyclohexyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate;dichloromethane;hydroxyazanide;methane;3-methylcyclohexane-1-carboxylic acid;2-[(1S,3R)-3-methylcyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for sodium;tert-butyl 4-amino-4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[(3-methylcyclohexanecarbonyl)amino]piperidine-1-carboxylate;tert-butyl 2-[(1S,3R)-3-methylcyclohexyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate;dichloromethane;hydroxyazanide;methane;3-methylcyclohexane-1-carboxylic acid;2-[(1S,3R)-3-methylcyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is C.CC(C)(C)OC(=O)N1CCC(N)(C#N)CC1.CC1CCCC(C(=O)NC2(C#N)CCN(C(=O)OC(C)(C)C)CC2)C1.CC1CCCC(C(=O)O)C1.C[C@@H]1CCC[C@H](C2=NC3(CCN(C(=O)OC(C)(C)C)CC3)C(=O)N2)C1.C[C@@H]1CCC[C@H](C2=NC3(CCNCC3)C(=O)N2)C1.ClCCl.[NH-]O.[Na+].
What is the InChIKey of sodium;tert-butyl 4-amino-4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[(3-methylcyclohexanecarbonyl)amino]piperidine-1-carboxylate;tert-butyl 2-[(1S,3R)-3-methylcyclohexyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate;dichloromethane;hydroxyazanide;methane;3-methylcyclohexane-1-carboxylic acid;2-[(1S,3R)-3-methylcyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is IQUPGLBGDAKBOV-AYKOCETHSA-N. The full InChI is InChI=1S/2C19H31N3O3.C14H23N3O.C11H19N3O2.C8H14O2.CH2Cl2.CH4.H2NO.Na/c1-13-6-5-7-14(12-13)15-20-16(23)19(21-15)8-10-22(11-9-19)17(24)25-18(2,3)4;1-14-6-5-7-15(12-14)16(23)21-19(13-20)8-10-22(11-9-19)17(24)25-18(2,3)4;1-10-3-2-4-11(9-10)12-16-13(18)14(17-12)5-7-15-8-6-14;1-10(2,3)16-9(15)14-6-4-11(13,8-12)5-7-14;1-6-3-2-4-7(5-6)8(9)10;2-1-3;;1-2;/h13-14H,5-12H2,1-4H3,(H,20,21,23);14-15H,5-12H2,1-4H3,(H,21,23);10-11,15H,2-9H2,1H3,(H,16,17,18);4-7,13H2,1-3H3;6-7H,2-5H2,1H3,(H,9,10);1H2;1H4;1-2H;/q;;;;;;;-1;+1/t13-,14+;;10-,11+;;;;;;/m1.1....../s1.
What are the key properties of sodium;tert-butyl 4-amino-4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[(3-methylcyclohexanecarbonyl)amino]piperidine-1-carboxylate;tert-butyl 2-[(1S,3R)-3-methylcyclohexyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate;dichloromethane;hydroxyazanide;methane;3-methylcyclohexane-1-carboxylic acid;2-[(1S,3R)-3-methylcyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
sodium;tert-butyl 4-amino-4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[(3-methylcyclohexanecarbonyl)amino]piperidine-1-carboxylate;tert-butyl 2-[(1S,3R)-3-methylcyclohexyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate;dichloromethane;hydroxyazanide;methane;3-methylcyclohexane-1-carboxylic acid;2-[(1S,3R)-3-methylcyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 1471.79 g/mol, XLogP of 10.42, 5 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tert-butyl 4-amino-4-cyanopiperidine-1-carboxylate;tert-butyl 4-cyano-4-[(3-methylcyclohexanecarbonyl)amino]piperidine-1-carboxylate;tert-butyl 2-[(1S,3R)-3-methylcyclohexyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate;dichloromethane;hydroxyazanide;methane;3-methylcyclohexane-1-carboxylic acid;2-[(1S,3R)-3-methylcyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 158778779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).