1-O-tert-butyl 4-O-[4-[(3S,4S)-3-fluoro-1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

C36H48FN3O7 — CID 118207678

IUPAC1-O-tert-butyl 4-O-[4-[(3S,4S)-3-fluoro-1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESCc1ccc(CN2CCC(N3CC[C@@H](c4ccc(OC(=O)CC(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc4)[C@H](F)C3)C2=O)cc1
InChIInChI=1S/C36H48FN3O7/c1-23-8-10-24(11-9-23)21-40-19-17-30(32(40)42)39-18-16-27(28(37)22-39)25-12-14-26(15-13-25)45-31(41)20-29(33(43)46-35(2,3)4)38-34(44)47-36(5,6)7/h8-15,27-30H,16-22H2,1-7H3,(H,38,44)/t27-,28+,29?,30?/m0/s1
InChIKeyWXCQASQKAPRPGO-HHIISAQVSA-N
MW653.79 g/mol
LogP5.45
Rot. Bonds9

About 1-O-tert-butyl 4-O-[4-[(3S,4S)-3-fluoro-1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate

1-O-tert-butyl 4-O-[4-[(3S,4S)-3-fluoro-1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (PubChem CID 118207678) has the molecular formula C36H48FN3O7 and a molecular weight of 653.79 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-[4-[(3S,4S)-3-fluoro-1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-[4-[(3S,4S)-3-fluoro-1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
PubChem CID118207678
Molecular FormulaC36H48FN3O7
Molecular Weight653.79 g/mol
Exact Mass653.35
IUPAC Name1-O-tert-butyl 4-O-[4-[(3S,4S)-3-fluoro-1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESCc1ccc(CN2CCC(N3CC[C@@H](c4ccc(OC(=O)CC(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc4)[C@H](F)C3)C2=O)cc1
InChIInChI=1S/C36H48FN3O7/c1-23-8-10-24(11-9-23)21-40-19-17-30(32(40)42)39-18-16-27(28(37)22-39)25-12-14-26(15-13-25)45-31(41)20-29(33(43)46-35(2,3)4)38-34(44)47-36(5,6)7/h8-15,27-30H,16-22H2,1-7H3,(H,38,44)/t27-,28+,29?,30?/m0/s1
InChIKeyWXCQASQKAPRPGO-HHIISAQVSA-N
XLogP5.45
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.79
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-[4-[(3S,4S)-3-fluoro-1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The IUPAC name of 1-O-tert-butyl 4-O-[4-[(3S,4S)-3-fluoro-1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (CID 118207678) is 1-O-tert-butyl 4-O-[4-[(3S,4S)-3-fluoro-1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.
What is the SMILES notation for 1-O-tert-butyl 4-O-[4-[(3S,4S)-3-fluoro-1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The canonical SMILES for 1-O-tert-butyl 4-O-[4-[(3S,4S)-3-fluoro-1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is Cc1ccc(CN2CCC(N3CC[C@@H](c4ccc(OC(=O)CC(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc4)[C@H](F)C3)C2=O)cc1.
What is the InChIKey of 1-O-tert-butyl 4-O-[4-[(3S,4S)-3-fluoro-1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The InChIKey is WXCQASQKAPRPGO-HHIISAQVSA-N. The full InChI is InChI=1S/C36H48FN3O7/c1-23-8-10-24(11-9-23)21-40-19-17-30(32(40)42)39-18-16-27(28(37)22-39)25-12-14-26(15-13-25)45-31(41)20-29(33(43)46-35(2,3)4)38-34(44)47-36(5,6)7/h8-15,27-30H,16-22H2,1-7H3,(H,38,44)/t27-,28+,29?,30?/m0/s1.
What are the key properties of 1-O-tert-butyl 4-O-[4-[(3S,4S)-3-fluoro-1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
1-O-tert-butyl 4-O-[4-[(3S,4S)-3-fluoro-1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate has a molecular weight of 653.79 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-[4-[(3S,4S)-3-fluoro-1-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]piperidin-4-yl]phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is sourced from PubChem (CID 118207678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).