methyl acetate;3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylic acid

C11H17F3N2O5 — CID 162622729

IUPACmethyl acetate;3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylic acid
SMILESCOC(C)=O.O=C(O)C1CCNCC1NC(=O)C(F)(F)F
InChIInChI=1S/C8H11F3N2O3.C3H6O2/c9-8(10,11)7(16)13-5-3-12-2-1-4(5)6(14)15;1-3(4)5-2/h4-5,12H,1-3H2,(H,13,16)(H,14,15);1-2H3
InChIKeyIGTPZVWACNHXET-UHFFFAOYSA-N
MW314.26 g/mol
LogP-0.09
Rot. Bonds2

About methyl acetate;3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylic acid

methyl acetate;3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylic acid (PubChem CID 162622729) has the molecular formula C11H17F3N2O5 and a molecular weight of 314.26 g/mol. Its IUPAC name is methyl acetate;3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylic acid.

Molecular Properties

Compound Namemethyl acetate;3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylic acid
PubChem CID162622729
Molecular FormulaC11H17F3N2O5
Molecular Weight314.26 g/mol
Exact Mass314.11
IUPAC Namemethyl acetate;3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylic acid
SMILESCOC(C)=O.O=C(O)C1CCNCC1NC(=O)C(F)(F)F
InChIInChI=1S/C8H11F3N2O3.C3H6O2/c9-8(10,11)7(16)13-5-3-12-2-1-4(5)6(14)15;1-3(4)5-2/h4-5,12H,1-3H2,(H,13,16)(H,14,15);1-2H3
InChIKeyIGTPZVWACNHXET-UHFFFAOYSA-N
XLogP-0.09
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(5,5-difluoro-2-oxopiperidin-1-yl)butanoic acid
CID 66553308
Tert-butyl 3-(trifluoroacetamido)piperidine-4-carboxylate
CID 122163266
rac-methyl (3R,4R)-3-(trifluoroacetamido)piperidine-4-carboxylate
CID 165677235
(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylic acid
CID 162402427
4-(5,5-Difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 56941103
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid
CID 66969581
(3S)-3-amino-4-(2,4-dimethylpentan-3-ylamino)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 88226180
2-[1-Ethyl-4-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]piperazin-2-yl]acetic acid
CID 88722049
FC(C(=O)NC1Cnccc1C(=O)OC)(F)F
CID 122702825
4-(3,3-Difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 141321329
Acetic acid;methyl 3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylate
CID 162337573
N-propan-2-ylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 166667263

Frequently Asked Questions

What is the IUPAC name of methyl acetate;3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylic acid?
The IUPAC name of methyl acetate;3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylic acid (CID 162622729) is methyl acetate;3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylic acid.
What is the SMILES notation for methyl acetate;3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylic acid?
The canonical SMILES for methyl acetate;3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylic acid is COC(C)=O.O=C(O)C1CCNCC1NC(=O)C(F)(F)F.
What is the InChIKey of methyl acetate;3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylic acid?
The InChIKey is IGTPZVWACNHXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O3.C3H6O2/c9-8(10,11)7(16)13-5-3-12-2-1-4(5)6(14)15;1-3(4)5-2/h4-5,12H,1-3H2,(H,13,16)(H,14,15);1-2H3.
What are the key properties of methyl acetate;3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylic acid?
methyl acetate;3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylic acid has a molecular weight of 314.26 g/mol, XLogP of -0.09, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl acetate;3-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylic acid is sourced from PubChem (CID 162622729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).