2-[(4-amino-3-chlorocyclohexanecarbonyl)-methylamino]acetic acid

C10H17ClN2O3 — CID 134465894

IUPAC2-[(4-amino-3-chlorocyclohexanecarbonyl)-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)C1CCC(N)C(Cl)C1
InChIInChI=1S/C10H17ClN2O3/c1-13(5-9(14)15)10(16)6-2-3-8(12)7(11)4-6/h6-8H,2-5,12H2,1H3,(H,14,15)
InChIKeyWSCLNXPWCJGEAO-UHFFFAOYSA-N
MW248.71 g/mol
LogP0.26
Rot. Bonds3

About 2-[(4-amino-3-chlorocyclohexanecarbonyl)-methylamino]acetic acid

2-[(4-amino-3-chlorocyclohexanecarbonyl)-methylamino]acetic acid (PubChem CID 134465894) has the molecular formula C10H17ClN2O3 and a molecular weight of 248.71 g/mol. Its IUPAC name is 2-[(4-amino-3-chlorocyclohexanecarbonyl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-amino-3-chlorocyclohexanecarbonyl)-methylamino]acetic acid
PubChem CID134465894
Molecular FormulaC10H17ClN2O3
Molecular Weight248.71 g/mol
Exact Mass248.09
IUPAC Name2-[(4-amino-3-chlorocyclohexanecarbonyl)-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)C1CCC(N)C(Cl)C1
InChIInChI=1S/C10H17ClN2O3/c1-13(5-9(14)15)10(16)6-2-3-8(12)7(11)4-6/h6-8H,2-5,12H2,1H3,(H,14,15)
InChIKeyWSCLNXPWCJGEAO-UHFFFAOYSA-N
XLogP0.26
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[2-(diethylamino)-2-oxoethyl]-N-methylcyclopentane-1-carboxamide;hydrochloride
CID 119686528
3-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103550402
2-[methyl(oxane-4-carbonyl)amino]acetic acid
CID 28778128
2-[(2,6-dimethyloxane-4-carbonyl)-methylamino]acetic acid
CID 110835673
4-amino-N-[3-(dimethylamino)propyl]-N,3-dimethylcyclohexane-1-carboxamide
CID 55227956
4-[(3-aminocyclopentanecarbonyl)-methylamino]butanoic acid
CID 66009609
2-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-methylamino]acetic acid
CID 43356245
3-amino-N-ethyl-N,4-dimethylcyclohexane-1-carboxamide
CID 62782994
4-amino-N-[2-(dimethylamino)-2-oxoethyl]-N-methylcyclohexane-1-carboxamide
CID 60846900
3-amino-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]cyclopentane-1-carboxamide
CID 66010622
3-amino-N-methyl-N-propylcyclopentane-1-carboxamide
CID 66031475
2-[cyclohex-3-ene-1-carbonyl(methyl)amino]acetic acid
CID 24696987

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-3-chlorocyclohexanecarbonyl)-methylamino]acetic acid?
The IUPAC name of 2-[(4-amino-3-chlorocyclohexanecarbonyl)-methylamino]acetic acid (CID 134465894) is 2-[(4-amino-3-chlorocyclohexanecarbonyl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(4-amino-3-chlorocyclohexanecarbonyl)-methylamino]acetic acid?
The canonical SMILES for 2-[(4-amino-3-chlorocyclohexanecarbonyl)-methylamino]acetic acid is CN(CC(=O)O)C(=O)C1CCC(N)C(Cl)C1.
What is the InChIKey of 2-[(4-amino-3-chlorocyclohexanecarbonyl)-methylamino]acetic acid?
The InChIKey is WSCLNXPWCJGEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN2O3/c1-13(5-9(14)15)10(16)6-2-3-8(12)7(11)4-6/h6-8H,2-5,12H2,1H3,(H,14,15).
What are the key properties of 2-[(4-amino-3-chlorocyclohexanecarbonyl)-methylamino]acetic acid?
2-[(4-amino-3-chlorocyclohexanecarbonyl)-methylamino]acetic acid has a molecular weight of 248.71 g/mol, XLogP of 0.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-3-chlorocyclohexanecarbonyl)-methylamino]acetic acid is sourced from PubChem (CID 134465894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).