2-[[1-(2-amino-2-oxoethyl)piperidine-3-carbonyl]amino]-2-(3-chloro-4-fluorophenyl)acetic acid

C16H19ClFN3O4 — CID 131891214

IUPAC2-[[1-(2-amino-2-oxoethyl)piperidine-3-carbonyl]amino]-2-(3-chloro-4-fluorophenyl)acetic acid
SMILESNC(=O)CN1CCCC(C(=O)NC(C(=O)O)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C16H19ClFN3O4/c17-11-6-9(3-4-12(11)18)14(16(24)25)20-15(23)10-2-1-5-21(7-10)8-13(19)22/h3-4,6,10,14H,1-2,5,7-8H2,(H2,19,22)(H,20,23)(H,24,25)
InChIKeyROLHJIMFEQDBNF-UHFFFAOYSA-N
MW371.80 g/mol
LogP0.92
Rot. Bonds6

About 2-[[1-(2-amino-2-oxoethyl)piperidine-3-carbonyl]amino]-2-(3-chloro-4-fluorophenyl)acetic acid

2-[[1-(2-amino-2-oxoethyl)piperidine-3-carbonyl]amino]-2-(3-chloro-4-fluorophenyl)acetic acid (PubChem CID 131891214) has the molecular formula C16H19ClFN3O4 and a molecular weight of 371.80 g/mol. Its IUPAC name is 2-[[1-(2-amino-2-oxoethyl)piperidine-3-carbonyl]amino]-2-(3-chloro-4-fluorophenyl)acetic acid.

Molecular Properties

Compound Name2-[[1-(2-amino-2-oxoethyl)piperidine-3-carbonyl]amino]-2-(3-chloro-4-fluorophenyl)acetic acid
PubChem CID131891214
Molecular FormulaC16H19ClFN3O4
Molecular Weight371.80 g/mol
Exact Mass371.10
IUPAC Name2-[[1-(2-amino-2-oxoethyl)piperidine-3-carbonyl]amino]-2-(3-chloro-4-fluorophenyl)acetic acid
SMILESNC(=O)CN1CCCC(C(=O)NC(C(=O)O)c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C16H19ClFN3O4/c17-11-6-9(3-4-12(11)18)14(16(24)25)20-15(23)10-2-1-5-21(7-10)8-13(19)22/h3-4,6,10,14H,1-2,5,7-8H2,(H2,19,22)(H,20,23)(H,24,25)
InChIKeyROLHJIMFEQDBNF-UHFFFAOYSA-N
XLogP0.92
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.80
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[1-(2-amino-2-oxoethyl)piperidine-3-carbonyl]amino]-2-(3-chloro-4-fluorophenyl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[1-(2-amino-2-oxoethyl)piperidine-4-carbonyl]amino]-2-(3-fluorophenyl)acetic acid
CID 97280866
(2R)-2-phenyl-2-[[1-(2,2,2-trifluoroethyl)piperidine-3-carbonyl]amino]acetic acid
CID 119367956
N-(3-chloro-4-fluorophenyl)-1-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43923085
(3S)-N-benzhydryl-1-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 92851206
(2R)-2-[[1-(2-amino-2-oxoethyl)piperidine-4-carbonyl]amino]-2-(2-fluorophenyl)acetic acid
CID 97282994
2-(3-chloro-4-fluorophenyl)-2-(cyclopentylamino)acetic acid
CID 81146022
N-benzhydryl-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43925892
(2R)-2-[[(3S)-1-carbamoylpiperidine-3-carbonyl]amino]-2-phenylacetic acid
CID 125148264
1-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperidine-3-carboxamide
CID 43228705
N-[1-(4-chlorophenyl)ethyl]-1-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 133159220
(3S)-N-benzhydryl-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 38102948
N-benzhydryl-1-[(2-fluorophenyl)methyl]piperidine-3-carboxamide
CID 43925897

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-amino-2-oxoethyl)piperidine-3-carbonyl]amino]-2-(3-chloro-4-fluorophenyl)acetic acid?
The IUPAC name of 2-[[1-(2-amino-2-oxoethyl)piperidine-3-carbonyl]amino]-2-(3-chloro-4-fluorophenyl)acetic acid (CID 131891214) is 2-[[1-(2-amino-2-oxoethyl)piperidine-3-carbonyl]amino]-2-(3-chloro-4-fluorophenyl)acetic acid.
What is the SMILES notation for 2-[[1-(2-amino-2-oxoethyl)piperidine-3-carbonyl]amino]-2-(3-chloro-4-fluorophenyl)acetic acid?
The canonical SMILES for 2-[[1-(2-amino-2-oxoethyl)piperidine-3-carbonyl]amino]-2-(3-chloro-4-fluorophenyl)acetic acid is NC(=O)CN1CCCC(C(=O)NC(C(=O)O)c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 2-[[1-(2-amino-2-oxoethyl)piperidine-3-carbonyl]amino]-2-(3-chloro-4-fluorophenyl)acetic acid?
The InChIKey is ROLHJIMFEQDBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN3O4/c17-11-6-9(3-4-12(11)18)14(16(24)25)20-15(23)10-2-1-5-21(7-10)8-13(19)22/h3-4,6,10,14H,1-2,5,7-8H2,(H2,19,22)(H,20,23)(H,24,25).
What are the key properties of 2-[[1-(2-amino-2-oxoethyl)piperidine-3-carbonyl]amino]-2-(3-chloro-4-fluorophenyl)acetic acid?
2-[[1-(2-amino-2-oxoethyl)piperidine-3-carbonyl]amino]-2-(3-chloro-4-fluorophenyl)acetic acid has a molecular weight of 371.80 g/mol, XLogP of 0.92, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-amino-2-oxoethyl)piperidine-3-carbonyl]amino]-2-(3-chloro-4-fluorophenyl)acetic acid is sourced from PubChem (CID 131891214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).