2-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]acetic acid

C14H18FN3O3 — CID 61196137

IUPAC2-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)NCc2cccc(F)c2)CC1
InChIInChI=1S/C14H18FN3O3/c15-12-3-1-2-11(8-12)9-16-14(21)18-6-4-17(5-7-18)10-13(19)20/h1-3,8H,4-7,9-10H2,(H,16,21)(H,19,20)
InChIKeyMHEVDSNJTURREL-UHFFFAOYSA-N
MW295.31 g/mol
LogP0.74
Rot. Bonds4

About 2-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]acetic acid

2-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]acetic acid (PubChem CID 61196137) has the molecular formula C14H18FN3O3 and a molecular weight of 295.31 g/mol. Its IUPAC name is 2-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]acetic acid
PubChem CID61196137
Molecular FormulaC14H18FN3O3
Molecular Weight295.31 g/mol
Exact Mass295.13
IUPAC Name2-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)NCc2cccc(F)c2)CC1
InChIInChI=1S/C14H18FN3O3/c15-12-3-1-2-11(8-12)9-16-14(21)18-6-4-17(5-7-18)10-13(19)20/h1-3,8H,4-7,9-10H2,(H,16,21)(H,19,20)
InChIKeyMHEVDSNJTURREL-UHFFFAOYSA-N
XLogP0.74
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(ethylamino)-2-oxoethyl]-N-[(3-fluorophenyl)methyl]piperazine-1-carboxamide
CID 52581037
N-benzyl-4-[(3-fluorophenyl)methyl]piperazine-1-carboxamide
CID 155292939
4-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]piperazine-1-carboxamide
CID 108898587
1-N-[(3-fluorophenyl)methyl]piperidine-1,4-dicarboxamide
CID 47027642
2-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62824164
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[(3-fluorophenyl)methyl]piperazine-1-carboxamide
CID 75527446
N-[(3-fluorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 108898628
4-[(3-fluorophenyl)methylamino]-4-oxobutanoic acid
CID 43529773
4-benzyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
CID 108898851
4-[(3-fluorophenyl)methyl]-N-phenylpiperazine-1-carboxamide
CID 71456901
N-benzyl-4-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 113106624
(4S)-8-[(3-fluorophenyl)methylcarbamoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97130935

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]acetic acid (CID 61196137) is 2-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(C(=O)NCc2cccc(F)c2)CC1.
What is the InChIKey of 2-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]acetic acid?
The InChIKey is MHEVDSNJTURREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O3/c15-12-3-1-2-11(8-12)9-16-14(21)18-6-4-17(5-7-18)10-13(19)20/h1-3,8H,4-7,9-10H2,(H,16,21)(H,19,20).
What are the key properties of 2-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]acetic acid?
2-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]acetic acid has a molecular weight of 295.31 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-fluorophenyl)methylcarbamoyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 61196137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).