(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid

C15H23F3N2O5 — CID 66969581

IUPAC(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)CN1CC(C(F)(F)F)CCC1=O
InChIInChI=1S/C15H23F3N2O5/c1-14(2,3)25-13(24)19-10(6-12(22)23)8-20-7-9(15(16,17)18)4-5-11(20)21/h9-10H,4-8H2,1-3H3,(H,19,24)(H,22,23)/t9?,10-/m0/s1
InChIKeyMXLLYTNXXYRRFX-AXDSSHIGSA-N
MW368.35 g/mol
LogP2.16
Rot. Bonds5

About (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid

(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid (PubChem CID 66969581) has the molecular formula C15H23F3N2O5 and a molecular weight of 368.35 g/mol. Its IUPAC name is (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid
PubChem CID66969581
Molecular FormulaC15H23F3N2O5
Molecular Weight368.35 g/mol
Exact Mass368.16
IUPAC Name(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)O)CN1CC(C(F)(F)F)CCC1=O
InChIInChI=1S/C15H23F3N2O5/c1-14(2,3)25-13(24)19-10(6-12(22)23)8-20-7-9(15(16,17)18)4-5-11(20)21/h9-10H,4-8H2,1-3H3,(H,19,24)(H,22,23)/t9?,10-/m0/s1
InChIKeyMXLLYTNXXYRRFX-AXDSSHIGSA-N
XLogP2.16
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid with MolForge

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Related Compounds

1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoyl]piperidine-4-carboxylic acid
CID 2018970
(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(5,5-difluoro-2-oxopiperidin-1-yl)butanoic acid
CID 66553308
1-(2-{[(Tert-butoxy)carbonyl]amino}propanoyl)piperidine-3-carboxylic acid
CID 137704378
(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
1-O-tert-butyl 3-O-methyl (3R,5S)-5-(3,3,3-trifluoropropylamino)piperidine-1,3-dicarboxylate
CID 59625480
tert-butyl (3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 66553307
Tert-butyl 4-(5,5-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 66611898
4-[(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]butanoic acid
CID 66969473
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid
CID 66969683
(3S)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 66969851
2-[(1S)-2-(5,5-difluoro-2-oxopiperidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,3-dimethylbutanoic acid
CID 66969854

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid?
The IUPAC name of (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid (CID 66969581) is (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid.
What is the SMILES notation for (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid?
The canonical SMILES for (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid is CC(C)(C)OC(=O)N[C@@H](CC(=O)O)CN1CC(C(F)(F)F)CCC1=O.
What is the InChIKey of (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid?
The InChIKey is MXLLYTNXXYRRFX-AXDSSHIGSA-N. The full InChI is InChI=1S/C15H23F3N2O5/c1-14(2,3)25-13(24)19-10(6-12(22)23)8-20-7-9(15(16,17)18)4-5-11(20)21/h9-10H,4-8H2,1-3H3,(H,19,24)(H,22,23)/t9?,10-/m0/s1.
What are the key properties of (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid?
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid has a molecular weight of 368.35 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid is sourced from PubChem (CID 66969581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).