3-[(3S)-1-[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid

C15H21F3N2O4 — CID 124700202

IUPAC3-[(3S)-1-[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCN(C(=O)[C@@H]2CC(=O)N(CC(F)(F)F)C2)C1
InChIInChI=1S/C15H21F3N2O4/c16-15(17,18)9-20-8-11(6-12(20)21)14(24)19-5-1-2-10(7-19)3-4-13(22)23/h10-11H,1-9H2,(H,22,23)/t10-,11+/m0/s1
InChIKeyKBZIMGPYXXVHHN-WDEREUQCSA-N
MW350.34 g/mol
LogP1.50
Rot. Bonds5

About 3-[(3S)-1-[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid

3-[(3S)-1-[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid (PubChem CID 124700202) has the molecular formula C15H21F3N2O4 and a molecular weight of 350.34 g/mol. Its IUPAC name is 3-[(3S)-1-[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-1-[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid
PubChem CID124700202
Molecular FormulaC15H21F3N2O4
Molecular Weight350.34 g/mol
Exact Mass350.15
IUPAC Name3-[(3S)-1-[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCN(C(=O)[C@@H]2CC(=O)N(CC(F)(F)F)C2)C1
InChIInChI=1S/C15H21F3N2O4/c16-15(17,18)9-20-8-11(6-12(20)21)14(24)19-5-1-2-10(7-19)3-4-13(22)23/h10-11H,1-9H2,(H,22,23)/t10-,11+/m0/s1
InChIKeyKBZIMGPYXXVHHN-WDEREUQCSA-N
XLogP1.50
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-[(3S)-3-(methoxymethyl)piperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 96534782
(4R)-4-[(4R)-4-propylazepane-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 94878389
3-[(3S)-1-[(3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid
CID 124700679
3-[(3S)-1-[(3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid
CID 124697164
(4S)-4-[(4R)-4-tert-butylazepane-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 99808600
3-[1-(6-oxopiperidine-3-carbonyl)piperidin-3-yl]propanoic acid
CID 83193168
(4S)-4-(piperazine-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 124698826
4-(piperazine-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 119403234
(4R)-4-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 95606236
4-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one
CID 62897940
5-methyl-1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 122118625
4-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperazine-2,6-dione
CID 66083143

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S)-1-[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid (CID 124700202) is 3-[(3S)-1-[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-1-[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-1-[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid is O=C(O)CC[C@@H]1CCCN(C(=O)[C@@H]2CC(=O)N(CC(F)(F)F)C2)C1.
What is the InChIKey of 3-[(3S)-1-[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid?
The InChIKey is KBZIMGPYXXVHHN-WDEREUQCSA-N. The full InChI is InChI=1S/C15H21F3N2O4/c16-15(17,18)9-20-8-11(6-12(20)21)14(24)19-5-1-2-10(7-19)3-4-13(22)23/h10-11H,1-9H2,(H,22,23)/t10-,11+/m0/s1.
What are the key properties of 3-[(3S)-1-[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid?
3-[(3S)-1-[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid has a molecular weight of 350.34 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 124700202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).