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

C13H21F3N2O4 — CID 177032527

IUPAC4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2O4/c1-11(2,3)22-10(21)17-12(9(19)20)4-6-18(7-5-12)8-13(14,15)16/h4-8H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyFMBZDKNUBCPRCA-UHFFFAOYSA-N
MW326.32 g/mol
LogP1.99
Rot. Bonds3

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

4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid (PubChem CID 177032527) has the molecular formula C13H21F3N2O4 and a molecular weight of 326.32 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid
PubChem CID177032527
Molecular FormulaC13H21F3N2O4
Molecular Weight326.32 g/mol
Exact Mass326.15
IUPAC Name4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2O4/c1-11(2,3)22-10(21)17-12(9(19)20)4-6-18(7-5-12)8-13(14,15)16/h4-8H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyFMBZDKNUBCPRCA-UHFFFAOYSA-N
XLogP1.99
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 ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate
CID 164896897
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1,4-dicarboxylic acid
CID 66873251
3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-3-carboxylic acid
CID 107322319
1-(2-methylidenebutyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107322462
1-(cyclopropanecarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylic acid
CID 171662768
1-[2-(2-methoxyethoxy)ethyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107321838
1-(2-butoxyethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107322135
tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate
CID 22562166
1-butan-2-yl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylic acid
CID 107322464
3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrolidine-3-carboxylic acid
CID 107322669
tert-butyl N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclopropyl]carbamate
CID 86722600
(3R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)thiolane-3-carboxylic acid
CID 167728440

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid (CID 177032527) is 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid is CC(C)(C)OC(=O)NC1(C(=O)O)CCN(CC(F)(F)F)CC1.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid?
The InChIKey is FMBZDKNUBCPRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O4/c1-11(2,3)22-10(21)17-12(9(19)20)4-6-18(7-5-12)8-13(14,15)16/h4-8H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid?
4-[(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 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 177032527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).