[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]carbamic acid

C12H19N3O3 — CID 57318228

IUPAC[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]carbamic acid
SMILESN#CCNC(=O)C(CNC(=O)O)C1CCCCC1
InChIInChI=1S/C12H19N3O3/c13-6-7-14-11(16)10(8-15-12(17)18)9-4-2-1-3-5-9/h9-10,15H,1-5,7-8H2,(H,14,16)(H,17,18)
InChIKeyJUGIZJHVEQOCJW-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.09
Rot. Bonds5

About [3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]carbamic acid

[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]carbamic acid (PubChem CID 57318228) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is [3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]carbamic acid.

Molecular Properties

Compound Name[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]carbamic acid
PubChem CID57318228
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]carbamic acid
SMILESN#CCNC(=O)C(CNC(=O)O)C1CCCCC1
InChIInChI=1S/C12H19N3O3/c13-6-7-14-11(16)10(8-15-12(17)18)9-4-2-1-3-5-9/h9-10,15H,1-5,7-8H2,(H,14,16)(H,17,18)
InChIKeyJUGIZJHVEQOCJW-UHFFFAOYSA-N
XLogP1.09
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]carbamate
CID 87850962
2-bromo-N-[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]benzamide
CID 87849379
3-(cyanomethylamino)-2-(cyclohexylmethyl)-3-oxopropanoic acid
CID 87850180
(2R)-N-(cyanomethyl)-2-cyclohexyl-2-phenylacetamide
CID 125465712
[(2R)-2-cyclohexyl-3-[(3-hydroxyazepan-4-yl)amino]-3-oxopropyl]carbamic acid
CID 69181719
N-(cyanomethyl)-2-(1-cyclohexylethylamino)acetamide
CID 62407707
N-(cyanomethyl)-2-[[(1R)-1-cycloheptylethyl]amino]acetamide
CID 81393576
N-(cyanomethyl)-N'-(1-cyclohexylpropyl)oxamide
CID 62406161
1-(cyanomethyl)-3-cyclobutylurea
CID 116658248
N-(cyanomethyl)-2-(cyclohexylamino)acetamide
CID 28565070
[(2R)-2-cyclohexyl-2-(oxiran-2-yl)ethyl]carbamic acid
CID 87814087
[1-(cyanomethylamino)-3-cyclohexyl-1-oxopropan-2-yl] N-tert-butylcarbamate
CID 57451908

Frequently Asked Questions

What is the IUPAC name of [3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]carbamic acid?
The IUPAC name of [3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]carbamic acid (CID 57318228) is [3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]carbamic acid.
What is the SMILES notation for [3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]carbamic acid?
The canonical SMILES for [3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]carbamic acid is N#CCNC(=O)C(CNC(=O)O)C1CCCCC1.
What is the InChIKey of [3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]carbamic acid?
The InChIKey is JUGIZJHVEQOCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c13-6-7-14-11(16)10(8-15-12(17)18)9-4-2-1-3-5-9/h9-10,15H,1-5,7-8H2,(H,14,16)(H,17,18).
What are the key properties of [3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]carbamic acid?
[3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]carbamic acid has a molecular weight of 253.30 g/mol, XLogP of 1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyanomethylamino)-2-cyclohexyl-3-oxopropyl]carbamic acid is sourced from PubChem (CID 57318228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).