1-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid

C14H16ClFN2O3 — CID 62531746

IUPAC1-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
SMILESO=C(NCc1ccc(F)c(Cl)c1)NC1(C(=O)O)CCCC1
InChIInChI=1S/C14H16ClFN2O3/c15-10-7-9(3-4-11(10)16)8-17-13(21)18-14(12(19)20)5-1-2-6-14/h3-4,7H,1-2,5-6,8H2,(H,19,20)(H2,17,18,21)
InChIKeyRUGWNKGEWQIGIF-UHFFFAOYSA-N
MW314.74 g/mol
LogP2.68
Rot. Bonds4

About 1-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid

1-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid (PubChem CID 62531746) has the molecular formula C14H16ClFN2O3 and a molecular weight of 314.74 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
PubChem CID62531746
Molecular FormulaC14H16ClFN2O3
Molecular Weight314.74 g/mol
Exact Mass314.08
IUPAC Name1-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
SMILESO=C(NCc1ccc(F)c(Cl)c1)NC1(C(=O)O)CCCC1
InChIInChI=1S/C14H16ClFN2O3/c15-10-7-9(3-4-11(10)16)8-17-13(21)18-14(12(19)20)5-1-2-6-14/h3-4,7H,1-2,5-6,8H2,(H,19,20)(H2,17,18,21)
InChIKeyRUGWNKGEWQIGIF-UHFFFAOYSA-N
XLogP2.68
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.74
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-chloro-4-fluorophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618757
1-[(3-chloro-4-fluorophenyl)methyl]-3-methylurea
CID 115603858
N-[(3-chloro-4-fluorophenyl)methyl]-1-cyanocyclopropane-1-carboxamide
CID 80591814
1-[(5-chloro-2-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 61199392
1-[(4-chloro-3-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61468561
1-[[2-(4-chloro-3-fluorophenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 166235429
4-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-oxobut-2-enoic acid
CID 76946175
1-[(3-methylphenyl)methylcarbamoylamino]cyclobutane-1-carboxylic acid
CID 81162802
1-[(2-fluorophenyl)methylcarbamoylamino]cyclobutane-1-carboxylic acid
CID 81162721
N-[(3-chloro-4-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119707914
N-[(3-chloro-4-fluorophenyl)methyl]benzamide
CID 62721837
2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 62537256

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid (CID 62531746) is 1-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid is O=C(NCc1ccc(F)c(Cl)c1)NC1(C(=O)O)CCCC1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid?
The InChIKey is RUGWNKGEWQIGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O3/c15-10-7-9(3-4-11(10)16)8-17-13(21)18-14(12(19)20)5-1-2-6-14/h3-4,7H,1-2,5-6,8H2,(H,19,20)(H2,17,18,21).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid?
1-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid has a molecular weight of 314.74 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 62531746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).