tert-butyl N-(2-aminoethyl)carbamate;tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-1-carboxylate;deuterio(fluoro)methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

C38H72FN5O11 — CID 159085548

IUPACtert-butyl N-(2-aminoethyl)carbamate;tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-1-carboxylate;deuterio(fluoro)methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.CC(C)(C)OC(=O)NCCCC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)NCCN.[2H]CF
InChIInChI=1S/C19H34N2O5.C11H19NO4.C7H16N2O2.CH3F/c1-18(2,3)25-16(23)20-11-7-8-15(22)14-9-12-21(13-10-14)17(24)26-19(4,5)6;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14;1-7(2,3)11-6(10)9-5-4-8;1-2/h14H,7-13H2,1-6H3,(H,20,23);8H,4-7H2,1-3H3,(H,13,14);4-5,8H2,1-3H3,(H,9,10);1H3/i;;;1D
InChIKeyKBKCUGSDBUBZLY-PBJKEDEQSA-N
MW795.02 g/mol
LogP6.28
Rot. Bonds8

About tert-butyl N-(2-aminoethyl)carbamate;tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-1-carboxylate;deuterio(fluoro)methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

tert-butyl N-(2-aminoethyl)carbamate;tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-1-carboxylate;deuterio(fluoro)methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (PubChem CID 159085548) has the molecular formula C38H72FN5O11 and a molecular weight of 795.02 g/mol. Its IUPAC name is tert-butyl N-(2-aminoethyl)carbamate;tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-1-carboxylate;deuterio(fluoro)methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Nametert-butyl N-(2-aminoethyl)carbamate;tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-1-carboxylate;deuterio(fluoro)methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
PubChem CID159085548
Molecular FormulaC38H72FN5O11
Molecular Weight795.02 g/mol
Exact Mass794.53
IUPAC Nametert-butyl N-(2-aminoethyl)carbamate;tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-1-carboxylate;deuterio(fluoro)methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.CC(C)(C)OC(=O)NCCCC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)NCCN.[2H]CF
InChIInChI=1S/C19H34N2O5.C11H19NO4.C7H16N2O2.CH3F/c1-18(2,3)25-16(23)20-11-7-8-15(22)14-9-12-21(13-10-14)17(24)26-19(4,5)6;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14;1-7(2,3)11-6(10)9-5-4-8;1-2/h14H,7-13H2,1-6H3,(H,20,23);8H,4-7H2,1-3H3,(H,13,14);4-5,8H2,1-3H3,(H,9,10);1H3/i;;;1D
InChIKeyKBKCUGSDBUBZLY-PBJKEDEQSA-N
XLogP6.28
TPSA216.13 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.02
LogP ≤ 56.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-(2-aminoethyl)carbamate;tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-1-carboxylate;deuterio(fluoro)methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

1-(5-amino-2-methylpentan-2-yl)oxycarbonylpiperidine-4-carboxylic acid
CID 70832750
1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidine-4-carboxylic acid
CID 178154076
tert-butyl 4-[2-(3-aminopropylamino)-2-oxoethyl]piperidine-1-carboxylate
CID 165436541
tert-butyl 4-(heptylcarbamoyl)piperidine-1-carboxylate
CID 4268905
tert-butyl 4-[2-(dimethylamino)ethylcarbamoyl]piperidine-1-carboxylate
CID 57496371
tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyrrolidine-1-carboxylate
CID 130163280
tert-butyl N-(3-cyclobutyl-3-oxopropyl)carbamate
CID 66787499
tert-butyl 4-(aminomethyl)-5-methylazepane-1-carboxylate
CID 84801702
tert-butyl 4-(3-propan-2-yloxypropylcarbamoyl)piperidine-1-carboxylate
CID 3493104
tert-butyl N-(5-oxo-5-pyrrolidin-1-ylpentyl)carbamate
CID 22027804
tert-butyl N-[4-(azepan-1-yl)-4-oxobutyl]carbamate
CID 24688946
1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;pyrrolidine-2,5-dione
CID 67620494

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-1-carboxylate;deuterio(fluoro)methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The IUPAC name of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-1-carboxylate;deuterio(fluoro)methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (CID 159085548) is tert-butyl N-(2-aminoethyl)carbamate;tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-1-carboxylate;deuterio(fluoro)methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for tert-butyl N-(2-aminoethyl)carbamate;tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-1-carboxylate;deuterio(fluoro)methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for tert-butyl N-(2-aminoethyl)carbamate;tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-1-carboxylate;deuterio(fluoro)methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is CC(C)(C)OC(=O)N1CCC(C(=O)O)CC1.CC(C)(C)OC(=O)NCCCC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)NCCN.[2H]CF.
What is the InChIKey of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-1-carboxylate;deuterio(fluoro)methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The InChIKey is KBKCUGSDBUBZLY-PBJKEDEQSA-N. The full InChI is InChI=1S/C19H34N2O5.C11H19NO4.C7H16N2O2.CH3F/c1-18(2,3)25-16(23)20-11-7-8-15(22)14-9-12-21(13-10-14)17(24)26-19(4,5)6;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14;1-7(2,3)11-6(10)9-5-4-8;1-2/h14H,7-13H2,1-6H3,(H,20,23);8H,4-7H2,1-3H3,(H,13,14);4-5,8H2,1-3H3,(H,9,10);1H3/i;;;1D.
What are the key properties of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-1-carboxylate;deuterio(fluoro)methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
tert-butyl N-(2-aminoethyl)carbamate;tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-1-carboxylate;deuterio(fluoro)methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid has a molecular weight of 795.02 g/mol, XLogP of 6.28, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-aminoethyl)carbamate;tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperidine-1-carboxylate;deuterio(fluoro)methane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 159085548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).