(3S)-3-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid

C12H17F3N2O5 — CID 146572178

IUPAC(3S)-3-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid
SMILESCCOC(=O)CN(C(=O)C(F)(F)F)[C@H]1CCCN(C(=O)O)C1
InChIInChI=1S/C12H17F3N2O5/c1-2-22-9(18)7-17(10(19)12(13,14)15)8-4-3-5-16(6-8)11(20)21/h8H,2-7H2,1H3,(H,20,21)/t8-/m0/s1
InChIKeyBJABCRSVMDRFBO-QMMMGPOBSA-N
MW326.27 g/mol
LogP1.08
Rot. Bonds4

About (3S)-3-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid

(3S)-3-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid (PubChem CID 146572178) has the molecular formula C12H17F3N2O5 and a molecular weight of 326.27 g/mol. Its IUPAC name is (3S)-3-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid
PubChem CID146572178
Molecular FormulaC12H17F3N2O5
Molecular Weight326.27 g/mol
Exact Mass326.11
IUPAC Name(3S)-3-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid
SMILESCCOC(=O)CN(C(=O)C(F)(F)F)[C@H]1CCCN(C(=O)O)C1
InChIInChI=1S/C12H17F3N2O5/c1-2-22-9(18)7-17(10(19)12(13,14)15)8-4-3-5-16(6-8)11(20)21/h8H,2-7H2,1H3,(H,20,21)/t8-/m0/s1
InChIKeyBJABCRSVMDRFBO-QMMMGPOBSA-N
XLogP1.08
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-4-(4,4-difluoropiperidine-1-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 68720729
4-[2-Methoxyethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid
CID 87801073
Butyl 2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]acetate
CID 89708490
Ethyl 2-[(1-methylpiperidin-4-yl)-(2,2,2-trifluoroacetyl)amino]acetate
CID 140430476
3-[(2-Ethoxy-2-oxoethyl)-(4,4,4-trifluoro-2,2-dimethylbutanoyl)amino]piperidine-1-carboxylic acid
CID 146572131
2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-(2,2,2-trifluoroacetyl)amino]acetic acid
CID 151573857
tert-butyl (3S)-3-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
CID 152631521
2-[(2R)-2-methyl-5-[propan-2-yloxy-(2,2,2-trifluoroacetyl)amino]piperidin-1-yl]acetic acid
CID 156834584
Butyl 4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate
CID 170321779
(3R)-4-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylic acid
CID 175394799
4-(2-Methoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylic acid
CID 175394802
(2R)-2-tert-butyl-4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylic acid
CID 176886882

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid (CID 146572178) is (3S)-3-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid is CCOC(=O)CN(C(=O)C(F)(F)F)[C@H]1CCCN(C(=O)O)C1.
What is the InChIKey of (3S)-3-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid?
The InChIKey is BJABCRSVMDRFBO-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17F3N2O5/c1-2-22-9(18)7-17(10(19)12(13,14)15)8-4-3-5-16(6-8)11(20)21/h8H,2-7H2,1H3,(H,20,21)/t8-/m0/s1.
What are the key properties of (3S)-3-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid?
(3S)-3-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid has a molecular weight of 326.27 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-ethoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 146572178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).