butyl 4-[(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]butanoate

C18H30F2N2O5 — CID 175530331

IUPACbutyl 4-[(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]butanoate
SMILESCCCCOC(=O)CCCN1CC(F)(F)C[C@H](NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C18H30F2N2O5/c1-5-6-10-26-14(23)8-7-9-22-12-18(19,20)11-13(15(22)24)21-16(25)27-17(2,3)4/h13H,5-12H2,1-4H3,(H,21,25)/t13-/m0/s1
InChIKeyPRXATOQEZJMPMO-ZDUSSCGKSA-N
MW392.44 g/mol
LogP2.87
Rot. Bonds8

About butyl 4-[(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]butanoate

butyl 4-[(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]butanoate (PubChem CID 175530331) has the molecular formula C18H30F2N2O5 and a molecular weight of 392.44 g/mol. Its IUPAC name is butyl 4-[(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]butanoate.

Molecular Properties

Compound Namebutyl 4-[(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]butanoate
PubChem CID175530331
Molecular FormulaC18H30F2N2O5
Molecular Weight392.44 g/mol
Exact Mass392.21
IUPAC Namebutyl 4-[(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]butanoate
SMILESCCCCOC(=O)CCCN1CC(F)(F)C[C@H](NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C18H30F2N2O5/c1-5-6-10-26-14(23)8-7-9-22-12-18(19,20)11-13(15(22)24)21-16(25)27-17(2,3)4/h13H,5-12H2,1-4H3,(H,21,25)/t13-/m0/s1
InChIKeyPRXATOQEZJMPMO-ZDUSSCGKSA-N
XLogP2.87
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 4-[(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]butanoate?
The IUPAC name of butyl 4-[(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]butanoate (CID 175530331) is butyl 4-[(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]butanoate.
What is the SMILES notation for butyl 4-[(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]butanoate?
The canonical SMILES for butyl 4-[(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]butanoate is CCCCOC(=O)CCCN1CC(F)(F)C[C@H](NC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of butyl 4-[(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]butanoate?
The InChIKey is PRXATOQEZJMPMO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H30F2N2O5/c1-5-6-10-26-14(23)8-7-9-22-12-18(19,20)11-13(15(22)24)21-16(25)27-17(2,3)4/h13H,5-12H2,1-4H3,(H,21,25)/t13-/m0/s1.
What are the key properties of butyl 4-[(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]butanoate?
butyl 4-[(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]butanoate has a molecular weight of 392.44 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(3S)-5,5-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-1-yl]butanoate is sourced from PubChem (CID 175530331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).