2-[(4-chlorophenyl)methyl]-1-(prop-2-enoylamino)cyclopentane-1-carboxylic acid

C16H18ClNO3 — CID 166410332

IUPAC2-[(4-chlorophenyl)methyl]-1-(prop-2-enoylamino)cyclopentane-1-carboxylic acid
SMILESC=CC(=O)NC1(C(=O)O)CCCC1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNO3/c1-2-14(19)18-16(15(20)21)9-3-4-12(16)10-11-5-7-13(17)8-6-11/h2,5-8,12H,1,3-4,9-10H2,(H,18,19)(H,20,21)
InChIKeyBRIDCAWQCXRVKM-UHFFFAOYSA-N
MW307.78 g/mol
LogP2.81
Rot. Bonds5

About 2-[(4-chlorophenyl)methyl]-1-(prop-2-enoylamino)cyclopentane-1-carboxylic acid

2-[(4-chlorophenyl)methyl]-1-(prop-2-enoylamino)cyclopentane-1-carboxylic acid (PubChem CID 166410332) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1-(prop-2-enoylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-1-(prop-2-enoylamino)cyclopentane-1-carboxylic acid
PubChem CID166410332
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name2-[(4-chlorophenyl)methyl]-1-(prop-2-enoylamino)cyclopentane-1-carboxylic acid
SMILESC=CC(=O)NC1(C(=O)O)CCCC1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNO3/c1-2-14(19)18-16(15(20)21)9-3-4-12(16)10-11-5-7-13(17)8-6-11/h2,5-8,12H,1,3-4,9-10H2,(H,18,19)(H,20,21)
InChIKeyBRIDCAWQCXRVKM-UHFFFAOYSA-N
XLogP2.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chlorophenyl)methyl]-1-[(3-methyltriazole-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 166317738
trans-(1R,2S)-1-amino-2-[(4-chlorophenyl)methyl]cyclopentane-1-carboxylic acid
CID 125181100
1-(4-chloroanilino)-2-methylcyclohexane-1-carboxylic acid
CID 60994323
1-[(4-chlorophenyl)methylamino]cyclobutane-1-carboxylic acid
CID 81168085
1-[(4-chlorophenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid
CID 65402506
1-chloro-4-[(2,2-difluorocyclopropyl)methyl]benzene
CID 176717055
2-(4-chlorophenyl)-1-cyclobutylethanone
CID 61077692
2-[2-(2,5-difluorophenyl)sulfanylethyl]-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79587585
[1-amino-2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]cyclopentyl]methanol
CID 114792963
N-[1-(bromomethyl)-3-methylcyclohexyl]-2-(4-chlorophenyl)acetamide
CID 114314731
2-(4-chlorophenyl)-1-cycloheptylethanone
CID 62588703
methyl 1-amino-2-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]cyclopentane-1-carboxylate
CID 114791644

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-1-(prop-2-enoylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-1-(prop-2-enoylamino)cyclopentane-1-carboxylic acid (CID 166410332) is 2-[(4-chlorophenyl)methyl]-1-(prop-2-enoylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1-(prop-2-enoylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1-(prop-2-enoylamino)cyclopentane-1-carboxylic acid is C=CC(=O)NC1(C(=O)O)CCCC1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1-(prop-2-enoylamino)cyclopentane-1-carboxylic acid?
The InChIKey is BRIDCAWQCXRVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-2-14(19)18-16(15(20)21)9-3-4-12(16)10-11-5-7-13(17)8-6-11/h2,5-8,12H,1,3-4,9-10H2,(H,18,19)(H,20,21).
What are the key properties of 2-[(4-chlorophenyl)methyl]-1-(prop-2-enoylamino)cyclopentane-1-carboxylic acid?
2-[(4-chlorophenyl)methyl]-1-(prop-2-enoylamino)cyclopentane-1-carboxylic acid has a molecular weight of 307.78 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-1-(prop-2-enoylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 166410332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).