(3S,4S)-1-[1-(2-methylpropanoyl)piperidine-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C16H23F3N2O4 — CID 120950379

IUPAC(3S,4S)-1-[1-(2-methylpropanoyl)piperidine-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)C(=O)N1CCC(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)CC1
InChIInChI=1S/C16H23F3N2O4/c1-9(2)13(22)20-5-3-10(4-6-20)14(23)21-7-11(15(24)25)12(8-21)16(17,18)19/h9-12H,3-8H2,1-2H3,(H,24,25)/t11-,12-/m1/s1
InChIKeyWBRHMXGXOCRMID-VXGBXAGGSA-N
MW364.36 g/mol
LogP1.60
Rot. Bonds3

About (3S,4S)-1-[1-(2-methylpropanoyl)piperidine-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[1-(2-methylpropanoyl)piperidine-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950379) has the molecular formula C16H23F3N2O4 and a molecular weight of 364.36 g/mol. Its IUPAC name is (3S,4S)-1-[1-(2-methylpropanoyl)piperidine-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[1-(2-methylpropanoyl)piperidine-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950379
Molecular FormulaC16H23F3N2O4
Molecular Weight364.36 g/mol
Exact Mass364.16
IUPAC Name(3S,4S)-1-[1-(2-methylpropanoyl)piperidine-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)C(=O)N1CCC(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)CC1
InChIInChI=1S/C16H23F3N2O4/c1-9(2)13(22)20-5-3-10(4-6-20)14(23)21-7-11(15(24)25)12(8-21)16(17,18)19/h9-12H,3-8H2,1-2H3,(H,24,25)/t11-,12-/m1/s1
InChIKeyWBRHMXGXOCRMID-VXGBXAGGSA-N
XLogP1.60
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1-(2-methylpropanoyl)piperidine-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[1-(2-methylpropanoyl)piperidine-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950379) is (3S,4S)-1-[1-(2-methylpropanoyl)piperidine-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[1-(2-methylpropanoyl)piperidine-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[1-(2-methylpropanoyl)piperidine-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C)C(=O)N1CCC(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)CC1.
What is the InChIKey of (3S,4S)-1-[1-(2-methylpropanoyl)piperidine-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WBRHMXGXOCRMID-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H23F3N2O4/c1-9(2)13(22)20-5-3-10(4-6-20)14(23)21-7-11(15(24)25)12(8-21)16(17,18)19/h9-12H,3-8H2,1-2H3,(H,24,25)/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-[1-(2-methylpropanoyl)piperidine-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[1-(2-methylpropanoyl)piperidine-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 364.36 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1-(2-methylpropanoyl)piperidine-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).