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

C19H31F3N2O5 — CID 66969869

IUPAC3,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]ethyl]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CN1CC(C(F)(F)F)CCC1=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C19H31F3N2O5/c1-17(2,3)14(15(26)27)12(23-16(28)29-18(4,5)6)10-24-9-11(19(20,21)22)7-8-13(24)25/h11-12,14H,7-10H2,1-6H3,(H,23,28)(H,26,27)/t11?,12-,14?/m1/s1
InChIKeyMDMSFGVQNFLQMX-MBHSVXNSSA-N
MW424.46 g/mol
LogP3.43
Rot. Bonds5

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

3,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]ethyl]butanoic acid (PubChem CID 66969869) has the molecular formula C19H31F3N2O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]ethyl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]ethyl]butanoic acid
PubChem CID66969869
Molecular FormulaC19H31F3N2O5
Molecular Weight424.46 g/mol
Exact Mass424.22
IUPAC Name3,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]ethyl]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](CN1CC(C(F)(F)F)CCC1=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C19H31F3N2O5/c1-17(2,3)14(15(26)27)12(23-16(28)29-18(4,5)6)10-24-9-11(19(20,21)22)7-8-13(24)25/h11-12,14H,7-10H2,1-6H3,(H,23,28)(H,26,27)/t11?,12-,14?/m1/s1
InChIKeyMDMSFGVQNFLQMX-MBHSVXNSSA-N
XLogP3.43
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

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
(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
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-5-(trifluoromethyl)piperidin-1-yl]butanoic acid
CID 66969581
(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
tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]butanoate
CID 66969867
(3S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]hexanoic acid
CID 66969868

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]ethyl]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]ethyl]butanoic acid (CID 66969869) is 3,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]ethyl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]ethyl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]ethyl]butanoic acid is CC(C)(C)OC(=O)N[C@H](CN1CC(C(F)(F)F)CCC1=O)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]ethyl]butanoic acid?
The InChIKey is MDMSFGVQNFLQMX-MBHSVXNSSA-N. The full InChI is InChI=1S/C19H31F3N2O5/c1-17(2,3)14(15(26)27)12(23-16(28)29-18(4,5)6)10-24-9-11(19(20,21)22)7-8-13(24)25/h11-12,14H,7-10H2,1-6H3,(H,23,28)(H,26,27)/t11?,12-,14?/m1/s1.
What are the key properties of 3,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]ethyl]butanoic acid?
3,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]ethyl]butanoic acid has a molecular weight of 424.46 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-oxo-5-(trifluoromethyl)piperidin-1-yl]ethyl]butanoic acid is sourced from PubChem (CID 66969869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).