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

C12H18F3NO4 — CID 124669202

IUPAC(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@H](C(=O)O)[C@@H](C(F)(F)F)C1
InChIInChI=1S/C12H18F3NO4/c1-11(2,3)20-10(19)16-5-4-7(9(17)18)8(6-16)12(13,14)15/h7-8H,4-6H2,1-3H3,(H,17,18)/t7-,8+/m1/s1
InChIKeyFZQHRSMRHOQSOY-SFYZADRCSA-N
MW297.27 g/mol
LogP2.51
Rot. Bonds1

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

(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidine-4-carboxylic acid (PubChem CID 124669202) has the molecular formula C12H18F3NO4 and a molecular weight of 297.27 g/mol. Its IUPAC name is (3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidine-4-carboxylic acid
PubChem CID124669202
Molecular FormulaC12H18F3NO4
Molecular Weight297.27 g/mol
Exact Mass297.12
IUPAC Name(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@H](C(=O)O)[C@@H](C(F)(F)F)C1
InChIInChI=1S/C12H18F3NO4/c1-11(2,3)20-10(19)16-5-4-7(9(17)18)8(6-16)12(13,14)15/h7-8H,4-6H2,1-3H3,(H,17,18)/t7-,8+/m1/s1
InChIKeyFZQHRSMRHOQSOY-SFYZADRCSA-N
XLogP2.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 170404412
(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,4-dicarboxylic acid
CID 20599053
tert-butyl (3R,4R)-4-amino-3-(trifluoromethyl)piperidine-1-carboxylate
CID 86327283
(3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 156875278
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylpiperidine-4-carboxylic acid
CID 84809403
tert-butyl (4R)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 118535016
tert-butyl (3R,4S)-3-nitro-4-(trifluoromethyl)piperidine-1-carboxylate
CID 97357616
3-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 59830093
4-(cyclopropylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;hydrochloride
CID 76854085
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate
CID 89456899

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidine-4-carboxylic acid?
The IUPAC name of (3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidine-4-carboxylic acid (CID 124669202) is (3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidine-4-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidine-4-carboxylic acid is CC(C)(C)OC(=O)N1CC[C@@H](C(=O)O)[C@@H](C(F)(F)F)C1.
What is the InChIKey of (3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidine-4-carboxylic acid?
The InChIKey is FZQHRSMRHOQSOY-SFYZADRCSA-N. The full InChI is InChI=1S/C12H18F3NO4/c1-11(2,3)20-10(19)16-5-4-7(9(17)18)8(6-16)12(13,14)15/h7-8H,4-6H2,1-3H3,(H,17,18)/t7-,8+/m1/s1.
What are the key properties of (3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidine-4-carboxylic acid?
(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidine-4-carboxylic acid has a molecular weight of 297.27 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 124669202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).