2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid

C14H18FN3O3 — CID 62812742

IUPAC2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid
SMILESCc1cc(NC(=O)N2CCN(CC(=O)O)CC2)ccc1F
InChIInChI=1S/C14H18FN3O3/c1-10-8-11(2-3-12(10)15)16-14(21)18-6-4-17(5-7-18)9-13(19)20/h2-3,8H,4-7,9H2,1H3,(H,16,21)(H,19,20)
InChIKeyLJRMMTJMSQSEED-UHFFFAOYSA-N
MW295.31 g/mol
LogP1.37
Rot. Bonds3

About 2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid

2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid (PubChem CID 62812742) has the molecular formula C14H18FN3O3 and a molecular weight of 295.31 g/mol. Its IUPAC name is 2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid
PubChem CID62812742
Molecular FormulaC14H18FN3O3
Molecular Weight295.31 g/mol
Exact Mass295.13
IUPAC Name2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid
SMILESCc1cc(NC(=O)N2CCN(CC(=O)O)CC2)ccc1F
InChIInChI=1S/C14H18FN3O3/c1-10-8-11(2-3-12(10)15)16-14(21)18-6-4-17(5-7-18)9-13(19)20/h2-3,8H,4-7,9H2,1H3,(H,16,21)(H,19,20)
InChIKeyLJRMMTJMSQSEED-UHFFFAOYSA-N
XLogP1.37
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(4-chloro-3-fluorophenyl)carbamoyl]piperazin-1-yl]acetic acid
CID 61468063
2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetic acid
CID 63209941
2-[4-[(3,5-dimethylphenyl)carbamoyl]piperazin-1-yl]acetic acid
CID 61189511
1-[(4-fluoro-3-methylphenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721839
4-[(3,5-dimethyl-4-pyridinyl)amino]-N-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide
CID 134359569
N-(3-chloro-4-methylphenyl)-4-[(4-chlorophenyl)methyl]piperazine-1-carboxamide
CID 113107888
N-(3,4-difluorophenyl)-4-methylpiperazine-1-carboxamide
CID 21019691
sodium;N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-(2-oxoacetyl)pyrrole-3-carboxamide;2-pyrrolidin-1-ylacetic acid
CID 156753517
N-(3,4-dimethylphenyl)-4-(2,3,4-trifluorophenyl)piperazine-1-carboxamide
CID 113111714
4-(2,2-difluoroethyl)-N-(4-ethoxy-3-methylphenyl)piperazine-1-carboxamide
CID 49118117
4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 29340551
methyl 2-[4-[(4-chlorophenyl)carbamoyl]piperazin-1-yl]acetate
CID 17478962

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid (CID 62812742) is 2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid is Cc1cc(NC(=O)N2CCN(CC(=O)O)CC2)ccc1F.
What is the InChIKey of 2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid?
The InChIKey is LJRMMTJMSQSEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O3/c1-10-8-11(2-3-12(10)15)16-14(21)18-6-4-17(5-7-18)9-13(19)20/h2-3,8H,4-7,9H2,1H3,(H,16,21)(H,19,20).
What are the key properties of 2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid?
2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid has a molecular weight of 295.31 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 62812742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).