4-[(1-cyanocyclohexyl)amino]-4-oxobutanoic acid

C11H16N2O3 — CID 82287344

IUPAC4-[(1-cyanocyclohexyl)amino]-4-oxobutanoic acid
SMILESN#CC1(NC(=O)CCC(=O)O)CCCCC1
InChIInChI=1S/C11H16N2O3/c12-8-11(6-2-1-3-7-11)13-9(14)4-5-10(15)16/h1-7H2,(H,13,14)(H,15,16)
InChIKeyWDMAEVSMQZWUAD-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.19
Rot. Bonds4

About 4-[(1-cyanocyclohexyl)amino]-4-oxobutanoic acid

4-[(1-cyanocyclohexyl)amino]-4-oxobutanoic acid (PubChem CID 82287344) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-[(1-cyanocyclohexyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(1-cyanocyclohexyl)amino]-4-oxobutanoic acid
PubChem CID82287344
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name4-[(1-cyanocyclohexyl)amino]-4-oxobutanoic acid
SMILESN#CC1(NC(=O)CCC(=O)O)CCCCC1
InChIInChI=1S/C11H16N2O3/c12-8-11(6-2-1-3-7-11)13-9(14)4-5-10(15)16/h1-7H2,(H,13,14)(H,15,16)
InChIKeyWDMAEVSMQZWUAD-UHFFFAOYSA-N
XLogP1.19
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(1-cyanocyclohexyl)amino]-4-oxobutanoate
CID 95453797
N-(1-cyanocyclooctyl)-3-methylsulfanylpropanamide
CID 60968545
N-(1-cyanocyclooctyl)hexanamide
CID 54904747
2-bromo-N-(1-cyanocycloheptyl)acetamide
CID 63680243
N-(1-cyanocyclooctyl)octanamide
CID 60968683
N-(1-cyanocyclopentyl)propanamide
CID 55029198
N-(1-cyanocyclooctyl)-4-methoxybutanamide
CID 112731248
N-(1-cyanocycloheptyl)-3-ethoxypropanamide
CID 62591017
N-(1-cyanocyclooctyl)-3,3-dimethylbutanamide
CID 54904649
2-[(1-cyanocyclohexyl)amino]acetic acid
CID 175519505
N-(1-cyanocyclopentyl)-2-(1-hydroxycyclopentyl)acetamide
CID 111538101
2-(azocan-1-yl)-N-(1-cyanocyclopentyl)acetamide
CID 2472458

Frequently Asked Questions

What is the IUPAC name of 4-[(1-cyanocyclohexyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(1-cyanocyclohexyl)amino]-4-oxobutanoic acid (CID 82287344) is 4-[(1-cyanocyclohexyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(1-cyanocyclohexyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(1-cyanocyclohexyl)amino]-4-oxobutanoic acid is N#CC1(NC(=O)CCC(=O)O)CCCCC1.
What is the InChIKey of 4-[(1-cyanocyclohexyl)amino]-4-oxobutanoic acid?
The InChIKey is WDMAEVSMQZWUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c12-8-11(6-2-1-3-7-11)13-9(14)4-5-10(15)16/h1-7H2,(H,13,14)(H,15,16).
What are the key properties of 4-[(1-cyanocyclohexyl)amino]-4-oxobutanoic acid?
4-[(1-cyanocyclohexyl)amino]-4-oxobutanoic acid has a molecular weight of 224.26 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-cyanocyclohexyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 82287344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).