3-[[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]amino]propanoic acid

C14H17ClFN3O3 — CID 122018064

IUPAC3-[[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CCN(c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C14H17ClFN3O3/c15-11-9-10(16)1-2-12(11)18-5-7-19(8-6-18)14(22)17-4-3-13(20)21/h1-2,9H,3-8H2,(H,17,22)(H,20,21)
InChIKeyPYYGMVDUCKFWCM-UHFFFAOYSA-N
MW329.76 g/mol
LogP1.79
Rot. Bonds4

About 3-[[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]amino]propanoic acid

3-[[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]amino]propanoic acid (PubChem CID 122018064) has the molecular formula C14H17ClFN3O3 and a molecular weight of 329.76 g/mol. Its IUPAC name is 3-[[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]amino]propanoic acid
PubChem CID122018064
Molecular FormulaC14H17ClFN3O3
Molecular Weight329.76 g/mol
Exact Mass329.09
IUPAC Name3-[[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CCN(c2ccc(F)cc2Cl)CC1
InChIInChI=1S/C14H17ClFN3O3/c15-11-9-10(16)1-2-12(11)18-5-7-19(8-6-18)14(22)17-4-3-13(20)21/h1-2,9H,3-8H2,(H,17,22)(H,20,21)
InChIKeyPYYGMVDUCKFWCM-UHFFFAOYSA-N
XLogP1.79
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.76
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-(2,6-dichlorophenyl)piperazine-1-carbonyl]amino]propanoic acid
CID 122017871
3-[[4-(3-fluorobenzoyl)piperazine-1-carbonyl]amino]propanoic acid
CID 122017791
3-[[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]amino]propanoic acid
CID 122017797
3-[[4-(2-cyano-3-fluorophenyl)piperazine-1-carbonyl]amino]propanoic acid
CID 122019322
3-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]propanoic acid
CID 122019501
N-benzyl-4-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 113106624
3-[[4-(2,4-difluorophenoxy)piperidine-1-carbonyl]amino]propanoic acid
CID 122019186
4-(4-fluorophenyl)-N-(3-oxobutyl)piperazine-1-carboxamide
CID 108895046
4-(2-chloro-4-fluorophenyl)-N-[1-(2-methylpropyl)pyrazol-4-yl]piperazine-1-carboxamide
CID 154834258
4-(2,5-dichlorophenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107693
(2R)-2-amino-1-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120873636
4-[[4-(2-fluorophenyl)-1,4-diazepane-1-carbonyl]amino]butanoic acid
CID 122022378

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]amino]propanoic acid (CID 122018064) is 3-[[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)N1CCN(c2ccc(F)cc2Cl)CC1.
What is the InChIKey of 3-[[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]amino]propanoic acid?
The InChIKey is PYYGMVDUCKFWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3O3/c15-11-9-10(16)1-2-12(11)18-5-7-19(8-6-18)14(22)17-4-3-13(20)21/h1-2,9H,3-8H2,(H,17,22)(H,20,21).
What are the key properties of 3-[[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]amino]propanoic acid?
3-[[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]amino]propanoic acid has a molecular weight of 329.76 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-chloro-4-fluorophenyl)piperazine-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 122018064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).