(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid

C13H21F3N2O4 — CID 162402427

IUPAC(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CN(CC(F)(F)F)CC[C@H]1C(=O)O
InChIInChI=1S/C13H21F3N2O4/c1-12(2,3)22-11(21)17-9-6-18(7-13(14,15)16)5-4-8(9)10(19)20/h8-9H,4-7H2,1-3H3,(H,17,21)(H,19,20)/t8-,9+/m1/s1
InChIKeyZGKNWLSPPRJDBT-BDAKNGLRSA-N
MW326.32 g/mol
LogP1.85
Rot. Bonds3

About (3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid

(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid (PubChem CID 162402427) has the molecular formula C13H21F3N2O4 and a molecular weight of 326.32 g/mol. Its IUPAC name is (3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid
PubChem CID162402427
Molecular FormulaC13H21F3N2O4
Molecular Weight326.32 g/mol
Exact Mass326.15
IUPAC Name(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CN(CC(F)(F)F)CC[C@H]1C(=O)O
InChIInChI=1S/C13H21F3N2O4/c1-12(2,3)22-11(21)17-9-6-18(7-13(14,15)16)5-4-8(9)10(19)20/h8-9H,4-7H2,1-3H3,(H,17,21)(H,19,20)/t8-,9+/m1/s1
InChIKeyZGKNWLSPPRJDBT-BDAKNGLRSA-N
XLogP1.85
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid?
The IUPAC name of (3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid (CID 162402427) is (3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid?
The canonical SMILES for (3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CN(CC(F)(F)F)CC[C@H]1C(=O)O.
What is the InChIKey of (3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid?
The InChIKey is ZGKNWLSPPRJDBT-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H21F3N2O4/c1-12(2,3)22-11(21)17-9-6-18(7-13(14,15)16)5-4-8(9)10(19)20/h8-9H,4-7H2,1-3H3,(H,17,21)(H,19,20)/t8-,9+/m1/s1.
What are the key properties of (3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid?
(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid has a molecular weight of 326.32 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 162402427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).