methyl 3-[(1-cyanocyclohexanecarbonyl)amino]propanoate

C12H18N2O3 — CID 60584075

IUPACmethyl 3-[(1-cyanocyclohexanecarbonyl)amino]propanoate
SMILESCOC(=O)CCNC(=O)C1(C#N)CCCCC1
InChIInChI=1S/C12H18N2O3/c1-17-10(15)5-8-14-11(16)12(9-13)6-3-2-4-7-12/h2-8H2,1H3,(H,14,16)
InChIKeyMVQJCQCOZKMKQM-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.14
Rot. Bonds4

About methyl 3-[(1-cyanocyclohexanecarbonyl)amino]propanoate

methyl 3-[(1-cyanocyclohexanecarbonyl)amino]propanoate (PubChem CID 60584075) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is methyl 3-[(1-cyanocyclohexanecarbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1-cyanocyclohexanecarbonyl)amino]propanoate
PubChem CID60584075
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Namemethyl 3-[(1-cyanocyclohexanecarbonyl)amino]propanoate
SMILESCOC(=O)CCNC(=O)C1(C#N)CCCCC1
InChIInChI=1S/C12H18N2O3/c1-17-10(15)5-8-14-11(16)12(9-13)6-3-2-4-7-12/h2-8H2,1H3,(H,14,16)
InChIKeyMVQJCQCOZKMKQM-UHFFFAOYSA-N
XLogP1.14
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyano-N-[3-oxo-3-(propylamino)propyl]cyclopentane-1-carboxamide
CID 47354865
1-cyano-N-(2-methylsulfanylethyl)cyclohexane-1-carboxamide
CID 61461120
methyl 3-[(1-aminocyclohexanecarbonyl)amino]propanoate;hydrochloride
CID 119291127
1-cyano-N-(3-methoxypropyl)cyclobutane-1-carboxamide
CID 78994504
1-cyano-N-(4-methoxybutyl)cyclobutane-1-carboxamide
CID 78994604
1-cyano-N-(2-methylsulfinylethyl)cyclopentane-1-carboxamide
CID 115631260
2-[(1-cyanocyclopentanecarbonyl)amino]ethyl carbamate
CID 83211898
1-cyano-N-(4-methylpentyl)cyclopentane-1-carboxamide
CID 60738598
N-[3-(tert-butylamino)-3-oxopropyl]-1-cyanocyclobutane-1-carboxamide
CID 112692116
1-cyano-N-(2-methoxy-2-methylpropyl)cyclobutane-1-carboxamide
CID 115661132
1-cyano-N-(2-prop-2-enoxyethyl)cyclohexane-1-carboxamide
CID 113362898
1-cyano-N-[(1-hydroxycycloheptyl)methyl]cyclopentane-1-carboxamide
CID 111428584

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-cyanocyclohexanecarbonyl)amino]propanoate?
The IUPAC name of methyl 3-[(1-cyanocyclohexanecarbonyl)amino]propanoate (CID 60584075) is methyl 3-[(1-cyanocyclohexanecarbonyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(1-cyanocyclohexanecarbonyl)amino]propanoate?
The canonical SMILES for methyl 3-[(1-cyanocyclohexanecarbonyl)amino]propanoate is COC(=O)CCNC(=O)C1(C#N)CCCCC1.
What is the InChIKey of methyl 3-[(1-cyanocyclohexanecarbonyl)amino]propanoate?
The InChIKey is MVQJCQCOZKMKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-17-10(15)5-8-14-11(16)12(9-13)6-3-2-4-7-12/h2-8H2,1H3,(H,14,16).
What are the key properties of methyl 3-[(1-cyanocyclohexanecarbonyl)amino]propanoate?
methyl 3-[(1-cyanocyclohexanecarbonyl)amino]propanoate has a molecular weight of 238.29 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-cyanocyclohexanecarbonyl)amino]propanoate is sourced from PubChem (CID 60584075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).