(3S,4S)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C14H21F3N2O3 — CID 120953860

IUPAC(3S,4S)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC1CCCCN1C(=O)CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C14H21F3N2O3/c1-9-4-2-3-5-19(9)12(20)8-18-6-10(13(21)22)11(7-18)14(15,16)17/h9-11H,2-8H2,1H3,(H,21,22)/t9?,10-,11-/m1/s1
InChIKeyKFVFOQKGAZSXFR-FHZGLPGMSA-N
MW322.33 g/mol
LogP1.58
Rot. Bonds3

About (3S,4S)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120953860) has the molecular formula C14H21F3N2O3 and a molecular weight of 322.33 g/mol. Its IUPAC name is (3S,4S)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120953860
Molecular FormulaC14H21F3N2O3
Molecular Weight322.33 g/mol
Exact Mass322.15
IUPAC Name(3S,4S)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC1CCCCN1C(=O)CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C14H21F3N2O3/c1-9-4-2-3-5-19(9)12(20)8-18-6-10(13(21)22)11(7-18)14(15,16)17/h9-11H,2-8H2,1H3,(H,21,22)/t9?,10-,11-/m1/s1
InChIKeyKFVFOQKGAZSXFR-FHZGLPGMSA-N
XLogP1.58
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120953860) is (3S,4S)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC1CCCCN1C(=O)CN1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KFVFOQKGAZSXFR-FHZGLPGMSA-N. The full InChI is InChI=1S/C14H21F3N2O3/c1-9-4-2-3-5-19(9)12(20)8-18-6-10(13(21)22)11(7-18)14(15,16)17/h9-11H,2-8H2,1H3,(H,21,22)/t9?,10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 322.33 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120953860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).