2-[4-[(5-carbamoyl-2-fluorophenyl)methyl]piperazin-1-yl]acetic acid

C14H18FN3O3 — CID 43521874

IUPAC2-[4-[(5-carbamoyl-2-fluorophenyl)methyl]piperazin-1-yl]acetic acid
SMILESNC(=O)c1ccc(F)c(CN2CCN(CC(=O)O)CC2)c1
InChIInChI=1S/C14H18FN3O3/c15-12-2-1-10(14(16)21)7-11(12)8-17-3-5-18(6-4-17)9-13(19)20/h1-2,7H,3-6,8-9H2,(H2,16,21)(H,19,20)
InChIKeyMXDVNVYCXHKTHR-UHFFFAOYSA-N
MW295.31 g/mol
LogP0.13
Rot. Bonds5

About 2-[4-[(5-carbamoyl-2-fluorophenyl)methyl]piperazin-1-yl]acetic acid

2-[4-[(5-carbamoyl-2-fluorophenyl)methyl]piperazin-1-yl]acetic acid (PubChem CID 43521874) has the molecular formula C14H18FN3O3 and a molecular weight of 295.31 g/mol. Its IUPAC name is 2-[4-[(5-carbamoyl-2-fluorophenyl)methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-carbamoyl-2-fluorophenyl)methyl]piperazin-1-yl]acetic acid
PubChem CID43521874
Molecular FormulaC14H18FN3O3
Molecular Weight295.31 g/mol
Exact Mass295.13
IUPAC Name2-[4-[(5-carbamoyl-2-fluorophenyl)methyl]piperazin-1-yl]acetic acid
SMILESNC(=O)c1ccc(F)c(CN2CCN(CC(=O)O)CC2)c1
InChIInChI=1S/C14H18FN3O3/c15-12-2-1-10(14(16)21)7-11(12)8-17-3-5-18(6-4-17)9-13(19)20/h1-2,7H,3-6,8-9H2,(H2,16,21)(H,19,20)
InChIKeyMXDVNVYCXHKTHR-UHFFFAOYSA-N
XLogP0.13
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-(piperazin-1-ylmethyl)benzamide
CID 24701378
3-[(4-ethylpiperazin-1-yl)methyl]-4-fluorobenzoic acid
CID 63067187
1-[(5-carbamoyl-2-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 43440688
4-fluoro-3-(hydroxymethyl)benzamide
CID 43558815
2-[4-(4-carbamoylbenzoyl)piperazin-1-yl]acetic acid
CID 43521327
4-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 107452202
2-[4-[(3,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 65061399
3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid
CID 63068446
3-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-4-fluorobenzamide
CID 113284506
2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetic acid
CID 63209941
4-fluoro-3-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid
CID 107452258
2-[4-[(4-cyano-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62823448

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-carbamoyl-2-fluorophenyl)methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(5-carbamoyl-2-fluorophenyl)methyl]piperazin-1-yl]acetic acid (CID 43521874) is 2-[4-[(5-carbamoyl-2-fluorophenyl)methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(5-carbamoyl-2-fluorophenyl)methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(5-carbamoyl-2-fluorophenyl)methyl]piperazin-1-yl]acetic acid is NC(=O)c1ccc(F)c(CN2CCN(CC(=O)O)CC2)c1.
What is the InChIKey of 2-[4-[(5-carbamoyl-2-fluorophenyl)methyl]piperazin-1-yl]acetic acid?
The InChIKey is MXDVNVYCXHKTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O3/c15-12-2-1-10(14(16)21)7-11(12)8-17-3-5-18(6-4-17)9-13(19)20/h1-2,7H,3-6,8-9H2,(H2,16,21)(H,19,20).
What are the key properties of 2-[4-[(5-carbamoyl-2-fluorophenyl)methyl]piperazin-1-yl]acetic acid?
2-[4-[(5-carbamoyl-2-fluorophenyl)methyl]piperazin-1-yl]acetic acid has a molecular weight of 295.31 g/mol, XLogP of 0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-carbamoyl-2-fluorophenyl)methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 43521874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).