(3S)-2-tert-butyl-3-[cyclopentyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylic acid

C23H33F3N2O2 — CID 69322281

IUPAC(3S)-2-tert-butyl-3-[cyclopentyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@@H](N(Cc2ccccc2C(F)(F)F)C2CCCC2)CCCN1C(=O)O
InChIInChI=1S/C23H33F3N2O2/c1-22(2,3)20-19(13-8-14-27(20)21(29)30)28(17-10-5-6-11-17)15-16-9-4-7-12-18(16)23(24,25)26/h4,7,9,12,17,19-20H,5-6,8,10-11,13-15H2,1-3H3,(H,29,30)/t19-,20?/m0/s1
InChIKeyGLEZDROCCAARKC-XJDOXCRVSA-N
MW426.52 g/mol
LogP6.01
Rot. Bonds4

About (3S)-2-tert-butyl-3-[cyclopentyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylic acid

(3S)-2-tert-butyl-3-[cyclopentyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylic acid (PubChem CID 69322281) has the molecular formula C23H33F3N2O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is (3S)-2-tert-butyl-3-[cyclopentyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-tert-butyl-3-[cyclopentyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylic acid
PubChem CID69322281
Molecular FormulaC23H33F3N2O2
Molecular Weight426.52 g/mol
Exact Mass426.25
IUPAC Name(3S)-2-tert-butyl-3-[cyclopentyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@@H](N(Cc2ccccc2C(F)(F)F)C2CCCC2)CCCN1C(=O)O
InChIInChI=1S/C23H33F3N2O2/c1-22(2,3)20-19(13-8-14-27(20)21(29)30)28(17-10-5-6-11-17)15-16-9-4-7-12-18(16)23(24,25)26/h4,7,9,12,17,19-20H,5-6,8,10-11,13-15H2,1-3H3,(H,29,30)/t19-,20?/m0/s1
InChIKeyGLEZDROCCAARKC-XJDOXCRVSA-N
XLogP6.01
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-tert-butyl-3-[cyclopentyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3S)-2-tert-butyl-3-[cyclopentyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylic acid (CID 69322281) is (3S)-2-tert-butyl-3-[cyclopentyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S)-2-tert-butyl-3-[cyclopentyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3S)-2-tert-butyl-3-[cyclopentyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylic acid is CC(C)(C)C1[C@@H](N(Cc2ccccc2C(F)(F)F)C2CCCC2)CCCN1C(=O)O.
What is the InChIKey of (3S)-2-tert-butyl-3-[cyclopentyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylic acid?
The InChIKey is GLEZDROCCAARKC-XJDOXCRVSA-N. The full InChI is InChI=1S/C23H33F3N2O2/c1-22(2,3)20-19(13-8-14-27(20)21(29)30)28(17-10-5-6-11-17)15-16-9-4-7-12-18(16)23(24,25)26/h4,7,9,12,17,19-20H,5-6,8,10-11,13-15H2,1-3H3,(H,29,30)/t19-,20?/m0/s1.
What are the key properties of (3S)-2-tert-butyl-3-[cyclopentyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylic acid?
(3S)-2-tert-butyl-3-[cyclopentyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylic acid has a molecular weight of 426.52 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-tert-butyl-3-[cyclopentyl-[[2-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 69322281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).