(3S)-1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid

C16H21FN2O3 — CID 125147582

IUPAC(3S)-1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid
SMILESC[C@H](NC(=O)CN1CCC[C@H](C(=O)O)C1)c1ccc(F)cc1
InChIInChI=1S/C16H21FN2O3/c1-11(12-4-6-14(17)7-5-12)18-15(20)10-19-8-2-3-13(9-19)16(21)22/h4-7,11,13H,2-3,8-10H2,1H3,(H,18,20)(H,21,22)/t11-,13-/m0/s1
InChIKeyBPVBQRSVGRIYRO-AAEUAGOBSA-N
MW308.35 g/mol
LogP1.80
Rot. Bonds5

About (3S)-1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid

(3S)-1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid (PubChem CID 125147582) has the molecular formula C16H21FN2O3 and a molecular weight of 308.35 g/mol. Its IUPAC name is (3S)-1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid
PubChem CID125147582
Molecular FormulaC16H21FN2O3
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Name(3S)-1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid
SMILESC[C@H](NC(=O)CN1CCC[C@H](C(=O)O)C1)c1ccc(F)cc1
InChIInChI=1S/C16H21FN2O3/c1-11(12-4-6-14(17)7-5-12)18-15(20)10-19-8-2-3-13(9-19)16(21)22/h4-7,11,13H,2-3,8-10H2,1H3,(H,18,20)(H,21,22)/t11-,13-/m0/s1
InChIKeyBPVBQRSVGRIYRO-AAEUAGOBSA-N
XLogP1.80
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid
CID 124693934
1-[2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903905
(3S)-1-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-3-carboxylic acid
CID 39247341
(3S)-1-[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxamide
CID 9305169
(3R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 94024257
1-[2-oxo-2-(pentan-2-ylamino)ethyl]piperidine-3-carboxylic acid
CID 43385895
(3R)-1-[(4-fluorophenyl)methyl]-N-[(1S)-1-(4-methylphenyl)ethyl]piperidine-3-carboxamide
CID 94024103
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(2R)-2-methylmorpholin-4-yl]acetamide
CID 31502166
2-[4-(cyclohexylmethyl)piperazin-1-yl]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 86825537
2-(3,5-dimethylpiperazin-1-yl)-N-[1-(4-fluorophenyl)ethyl]acetamide;hydrochloride
CID 119923921
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-morpholin-4-ylacetamide
CID 2534176
N-[1-(4-fluorophenyl)ethyl]-2-[2-(hydroxymethyl)morpholin-4-yl]acetamide
CID 79834633

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid (CID 125147582) is (3S)-1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid is C[C@H](NC(=O)CN1CCC[C@H](C(=O)O)C1)c1ccc(F)cc1.
What is the InChIKey of (3S)-1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid?
The InChIKey is BPVBQRSVGRIYRO-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H21FN2O3/c1-11(12-4-6-14(17)7-5-12)18-15(20)10-19-8-2-3-13(9-19)16(21)22/h4-7,11,13H,2-3,8-10H2,1H3,(H,18,20)(H,21,22)/t11-,13-/m0/s1.
What are the key properties of (3S)-1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid?
(3S)-1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid has a molecular weight of 308.35 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 125147582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).