4-(3,3-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C14H22F2N2O5 — CID 141321329

IUPAC4-(3,3-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)O)CN1CCCC(F)(F)C1=O
InChIInChI=1S/C14H22F2N2O5/c1-13(2,3)23-12(22)17-9(7-10(19)20)8-18-6-4-5-14(15,16)11(18)21/h9H,4-8H2,1-3H3,(H,17,22)(H,19,20)
InChIKeyDSIOHVIUXAMNRV-UHFFFAOYSA-N
MW336.34 g/mol
LogP1.61
Rot. Bonds5

About 4-(3,3-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

4-(3,3-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 141321329) has the molecular formula C14H22F2N2O5 and a molecular weight of 336.34 g/mol. Its IUPAC name is 4-(3,3-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name4-(3,3-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID141321329
Molecular FormulaC14H22F2N2O5
Molecular Weight336.34 g/mol
Exact Mass336.15
IUPAC Name4-(3,3-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)O)CN1CCCC(F)(F)C1=O
InChIInChI=1S/C14H22F2N2O5/c1-13(2,3)23-12(22)17-9(7-10(19)20)8-18-6-4-5-14(15,16)11(18)21/h9H,4-8H2,1-3H3,(H,17,22)(H,19,20)
InChIKeyDSIOHVIUXAMNRV-UHFFFAOYSA-N
XLogP1.61
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(3,3-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid with MolForge

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Related Compounds

(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
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-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 4-(3,3-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 4-(3,3-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 141321329) is 4-(3,3-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 4-(3,3-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 4-(3,3-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)NC(CC(=O)O)CN1CCCC(F)(F)C1=O.
What is the InChIKey of 4-(3,3-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is DSIOHVIUXAMNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2N2O5/c1-13(2,3)23-12(22)17-9(7-10(19)20)8-18-6-4-5-14(15,16)11(18)21/h9H,4-8H2,1-3H3,(H,17,22)(H,19,20).
What are the key properties of 4-(3,3-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
4-(3,3-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 336.34 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoro-2-oxopiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 141321329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).