tert-butyl 4-(dimethylcarbamoyl)-4-methylpiperidine-1-carboxylate;dimethylazanium;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;chloride

C28H55ClN4O7 — CID 157205487

IUPACtert-butyl 4-(dimethylcarbamoyl)-4-methylpiperidine-1-carboxylate;dimethylazanium;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;chloride
SMILESCC(C)(C)OC(=O)N1CCC(C)(C(=O)O)CC1.CN(C)C(=O)C1(C)CCN(C(=O)OC(C)(C)C)CC1.C[NH2+]C.[Cl-]
InChIInChI=1S/C14H26N2O3.C12H21NO4.C2H7N.ClH/c1-13(2,3)19-12(18)16-9-7-14(4,8-10-16)11(17)15(5)6;1-11(2,3)17-10(16)13-7-5-12(4,6-8-13)9(14)15;1-3-2;/h7-10H2,1-6H3;5-8H2,1-4H3,(H,14,15);3H,1-2H3;1H
InChIKeyMXNYNNROOWVLDD-UHFFFAOYSA-N
MW595.22 g/mol
LogP0.03
Rot. Bonds2

About tert-butyl 4-(dimethylcarbamoyl)-4-methylpiperidine-1-carboxylate;dimethylazanium;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;chloride

tert-butyl 4-(dimethylcarbamoyl)-4-methylpiperidine-1-carboxylate;dimethylazanium;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;chloride (PubChem CID 157205487) has the molecular formula C28H55ClN4O7 and a molecular weight of 595.22 g/mol. Its IUPAC name is tert-butyl 4-(dimethylcarbamoyl)-4-methylpiperidine-1-carboxylate;dimethylazanium;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;chloride.

Molecular Properties

Compound Nametert-butyl 4-(dimethylcarbamoyl)-4-methylpiperidine-1-carboxylate;dimethylazanium;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;chloride
PubChem CID157205487
Molecular FormulaC28H55ClN4O7
Molecular Weight595.22 g/mol
Exact Mass594.38
IUPAC Nametert-butyl 4-(dimethylcarbamoyl)-4-methylpiperidine-1-carboxylate;dimethylazanium;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;chloride
SMILESCC(C)(C)OC(=O)N1CCC(C)(C(=O)O)CC1.CN(C)C(=O)C1(C)CCN(C(=O)OC(C)(C)C)CC1.C[NH2+]C.[Cl-]
InChIInChI=1S/C14H26N2O3.C12H21NO4.C2H7N.ClH/c1-13(2,3)19-12(18)16-9-7-14(4,8-10-16)11(17)15(5)6;1-11(2,3)17-10(16)13-7-5-12(4,6-8-13)9(14)15;1-3-2;/h7-10H2,1-6H3;5-8H2,1-4H3,(H,14,15);3H,1-2H3;1H
InChIKeyMXNYNNROOWVLDD-UHFFFAOYSA-N
XLogP0.03
TPSA133.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.22
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-(dimethylcarbamoyl)-4-methylpiperidine-1-carboxylate;dimethylazanium;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;chloride with MolForge

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Related Compounds

ethane;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 142839957
tert-butyl 4-carbonofluoridoyl-4-methylpiperidine-1-carboxylate
CID 145108017
tert-butyl 4-(2-aminoacetyl)-4-methylpiperidine-1-carboxylate
CID 115047873
tert-butyl 4-(dimethylcarbamoyl)-4-phenylpiperidine-1-carboxylate
CID 158985906
tert-butyl 4-[ethyl-[2-(ethylamino)-2-oxoethyl]carbamoyl]-4-methylpiperidine-1-carboxylate
CID 71911150
tert-butyl 4-methyl-4-(methylcarbamoyl)piperidine-1-carboxylate
CID 121418713
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
CID 160805551
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-ylpiperidine-4-carboxylic acid
CID 45073939
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 4,4-dimethylazepane-1-carboxylate
CID 65286456
tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 176939891

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(dimethylcarbamoyl)-4-methylpiperidine-1-carboxylate;dimethylazanium;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;chloride?
The IUPAC name of tert-butyl 4-(dimethylcarbamoyl)-4-methylpiperidine-1-carboxylate;dimethylazanium;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;chloride (CID 157205487) is tert-butyl 4-(dimethylcarbamoyl)-4-methylpiperidine-1-carboxylate;dimethylazanium;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;chloride.
What is the SMILES notation for tert-butyl 4-(dimethylcarbamoyl)-4-methylpiperidine-1-carboxylate;dimethylazanium;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;chloride?
The canonical SMILES for tert-butyl 4-(dimethylcarbamoyl)-4-methylpiperidine-1-carboxylate;dimethylazanium;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;chloride is CC(C)(C)OC(=O)N1CCC(C)(C(=O)O)CC1.CN(C)C(=O)C1(C)CCN(C(=O)OC(C)(C)C)CC1.C[NH2+]C.[Cl-].
What is the InChIKey of tert-butyl 4-(dimethylcarbamoyl)-4-methylpiperidine-1-carboxylate;dimethylazanium;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;chloride?
The InChIKey is MXNYNNROOWVLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3.C12H21NO4.C2H7N.ClH/c1-13(2,3)19-12(18)16-9-7-14(4,8-10-16)11(17)15(5)6;1-11(2,3)17-10(16)13-7-5-12(4,6-8-13)9(14)15;1-3-2;/h7-10H2,1-6H3;5-8H2,1-4H3,(H,14,15);3H,1-2H3;1H.
What are the key properties of tert-butyl 4-(dimethylcarbamoyl)-4-methylpiperidine-1-carboxylate;dimethylazanium;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;chloride?
tert-butyl 4-(dimethylcarbamoyl)-4-methylpiperidine-1-carboxylate;dimethylazanium;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;chloride has a molecular weight of 595.22 g/mol, XLogP of 0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(dimethylcarbamoyl)-4-methylpiperidine-1-carboxylate;dimethylazanium;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;chloride is sourced from PubChem (CID 157205487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).