(3S,4S)-1-(1-acetylpiperidine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H19F3N2O4 — CID 120951605

IUPAC(3S,4S)-1-(1-acetylpiperidine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(=O)N1CCCC(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)C1
InChIInChI=1S/C14H19F3N2O4/c1-8(20)18-4-2-3-9(5-18)12(21)19-6-10(13(22)23)11(7-19)14(15,16)17/h9-11H,2-7H2,1H3,(H,22,23)/t9?,10-,11-/m1/s1
InChIKeyKUXHEKUDYQHCQY-FHZGLPGMSA-N
MW336.31 g/mol
LogP0.97
Rot. Bonds2

About (3S,4S)-1-(1-acetylpiperidine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(1-acetylpiperidine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951605) has the molecular formula C14H19F3N2O4 and a molecular weight of 336.31 g/mol. Its IUPAC name is (3S,4S)-1-(1-acetylpiperidine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(1-acetylpiperidine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951605
Molecular FormulaC14H19F3N2O4
Molecular Weight336.31 g/mol
Exact Mass336.13
IUPAC Name(3S,4S)-1-(1-acetylpiperidine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(=O)N1CCCC(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)C1
InChIInChI=1S/C14H19F3N2O4/c1-8(20)18-4-2-3-9(5-18)12(21)19-6-10(13(22)23)11(7-19)14(15,16)17/h9-11H,2-7H2,1H3,(H,22,23)/t9?,10-,11-/m1/s1
InChIKeyKUXHEKUDYQHCQY-FHZGLPGMSA-N
XLogP0.97
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-(1-carbamoylpiperidine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951785
1-[4-(1-acetylpiperidine-3-carbonyl)piperazin-1-yl]ethanone
CID 110686076
1-acetylpiperidine-3-carboxylic acid
CID 14043896
1-acetylpiperidine-3-carboxylic acid;ethane
CID 143204854
1-(1-acetylpiperidine-4-carbonyl)piperidine-3-carboxylic acid
CID 43170987
1-[3-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
CID 110686098
(2S)-1-(1-acetylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 61137336
1-(1-acetylpiperidine-3-carbonyl)piperidine-2-carboxylic acid
CID 43171073
4-(1-acetylpiperidine-3-carbonyl)piperazine-2,6-dione
CID 66083193
1-[3-(3-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
CID 119577018
(3S,4S)-1-(2-cyclohexylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950466
(3S,4S)-1-[2-(cyclopentanecarbonylamino)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951840

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(1-acetylpiperidine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(1-acetylpiperidine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951605) is (3S,4S)-1-(1-acetylpiperidine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(1-acetylpiperidine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(1-acetylpiperidine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(=O)N1CCCC(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)C1.
What is the InChIKey of (3S,4S)-1-(1-acetylpiperidine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KUXHEKUDYQHCQY-FHZGLPGMSA-N. The full InChI is InChI=1S/C14H19F3N2O4/c1-8(20)18-4-2-3-9(5-18)12(21)19-6-10(13(22)23)11(7-19)14(15,16)17/h9-11H,2-7H2,1H3,(H,22,23)/t9?,10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-(1-acetylpiperidine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(1-acetylpiperidine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 336.31 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(1-acetylpiperidine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).