1-[[[2-(4-chloro-2-fluorophenyl)-2-hydroxyacetyl]amino]methyl]cyclopent-3-ene-1-carboxylic acid

C15H15ClFNO4 — CID 166284840

IUPAC1-[[[2-(4-chloro-2-fluorophenyl)-2-hydroxyacetyl]amino]methyl]cyclopent-3-ene-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CC=CC1)C(O)c1ccc(Cl)cc1F
InChIInChI=1S/C15H15ClFNO4/c16-9-3-4-10(11(17)7-9)12(19)13(20)18-8-15(14(21)22)5-1-2-6-15/h1-4,7,12,19H,5-6,8H2,(H,18,20)(H,21,22)
InChIKeyMVQKNKOVRNFDBA-UHFFFAOYSA-N
MW327.74 g/mol
LogP2.05
Rot. Bonds5

About 1-[[[2-(4-chloro-2-fluorophenyl)-2-hydroxyacetyl]amino]methyl]cyclopent-3-ene-1-carboxylic acid

1-[[[2-(4-chloro-2-fluorophenyl)-2-hydroxyacetyl]amino]methyl]cyclopent-3-ene-1-carboxylic acid (PubChem CID 166284840) has the molecular formula C15H15ClFNO4 and a molecular weight of 327.74 g/mol. Its IUPAC name is 1-[[[2-(4-chloro-2-fluorophenyl)-2-hydroxyacetyl]amino]methyl]cyclopent-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[2-(4-chloro-2-fluorophenyl)-2-hydroxyacetyl]amino]methyl]cyclopent-3-ene-1-carboxylic acid
PubChem CID166284840
Molecular FormulaC15H15ClFNO4
Molecular Weight327.74 g/mol
Exact Mass327.07
IUPAC Name1-[[[2-(4-chloro-2-fluorophenyl)-2-hydroxyacetyl]amino]methyl]cyclopent-3-ene-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CC=CC1)C(O)c1ccc(Cl)cc1F
InChIInChI=1S/C15H15ClFNO4/c16-9-3-4-10(11(17)7-9)12(19)13(20)18-8-15(14(21)22)5-1-2-6-15/h1-4,7,12,19H,5-6,8H2,(H,18,20)(H,21,22)
InChIKeyMVQKNKOVRNFDBA-UHFFFAOYSA-N
XLogP2.05
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.74
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis((2R)-2-(4-chloro-2-fluorophenyl)-2-hydroxyacetic acid);bis((2S)-2-(4-chloro-2-fluorophenyl)-2-hydroxyacetic acid)
CID 139124387
2-(4-chloro-2-fluorophenyl)-N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-hydroxyacetamide
CID 139008861
2-(4-chloro-2-fluorophenyl)-2-hydroxy-N-[1-(1,2,4-triazol-4-yl)propan-2-yl]acetamide
CID 166225166
1-[[(4-chloro-3-fluorobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 107998056
1-[[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115449634
1-[[(2-bromo-5-chlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312626
1-[[2-(4-chlorophenoxy)propanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115449352
1-[[(2,5-dichlorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81369097
4-(4-chloro-2-fluorophenyl)-4-hydroxy-3-methylbutanoic acid
CID 114859596
1-[[(3-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362528
4-chloro-2-fluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide
CID 115362566
(3S)-3-acetamido-3-(4-chloro-2-fluorophenyl)propanoic acid
CID 104980082

Frequently Asked Questions

What is the IUPAC name of 1-[[[2-(4-chloro-2-fluorophenyl)-2-hydroxyacetyl]amino]methyl]cyclopent-3-ene-1-carboxylic acid?
The IUPAC name of 1-[[[2-(4-chloro-2-fluorophenyl)-2-hydroxyacetyl]amino]methyl]cyclopent-3-ene-1-carboxylic acid (CID 166284840) is 1-[[[2-(4-chloro-2-fluorophenyl)-2-hydroxyacetyl]amino]methyl]cyclopent-3-ene-1-carboxylic acid.
What is the SMILES notation for 1-[[[2-(4-chloro-2-fluorophenyl)-2-hydroxyacetyl]amino]methyl]cyclopent-3-ene-1-carboxylic acid?
The canonical SMILES for 1-[[[2-(4-chloro-2-fluorophenyl)-2-hydroxyacetyl]amino]methyl]cyclopent-3-ene-1-carboxylic acid is O=C(NCC1(C(=O)O)CC=CC1)C(O)c1ccc(Cl)cc1F.
What is the InChIKey of 1-[[[2-(4-chloro-2-fluorophenyl)-2-hydroxyacetyl]amino]methyl]cyclopent-3-ene-1-carboxylic acid?
The InChIKey is MVQKNKOVRNFDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFNO4/c16-9-3-4-10(11(17)7-9)12(19)13(20)18-8-15(14(21)22)5-1-2-6-15/h1-4,7,12,19H,5-6,8H2,(H,18,20)(H,21,22).
What are the key properties of 1-[[[2-(4-chloro-2-fluorophenyl)-2-hydroxyacetyl]amino]methyl]cyclopent-3-ene-1-carboxylic acid?
1-[[[2-(4-chloro-2-fluorophenyl)-2-hydroxyacetyl]amino]methyl]cyclopent-3-ene-1-carboxylic acid has a molecular weight of 327.74 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[2-(4-chloro-2-fluorophenyl)-2-hydroxyacetyl]amino]methyl]cyclopent-3-ene-1-carboxylic acid is sourced from PubChem (CID 166284840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).