[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[3-[4-(4-oxobutoxy)phenyl]propanoyl]-3-phenylazetidin-3-yl]carbamate

C30H37N3O5 — CID 154636753

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[3-[4-(4-oxobutoxy)phenyl]propanoyl]-3-phenylazetidin-3-yl]carbamate
SMILESO=CCCCOc1ccc(CCC(=O)N2CC(NC(=O)O[C@H]3CN4CCC3CC4)(c3ccccc3)C2)cc1
InChIInChI=1S/C30H37N3O5/c34-18-4-5-19-37-26-11-8-23(9-12-26)10-13-28(35)33-21-30(22-33,25-6-2-1-3-7-25)31-29(36)38-27-20-32-16-14-24(27)15-17-32/h1-3,6-9,11-12,18,24,27H,4-5,10,13-17,19-22H2,(H,31,36)/t27-/m0/s1
InChIKeyGSAQGCAFALGOCB-MHZLTWQESA-N
MW519.64 g/mol
LogP3.54
Rot. Bonds11

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[3-[4-(4-oxobutoxy)phenyl]propanoyl]-3-phenylazetidin-3-yl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[3-[4-(4-oxobutoxy)phenyl]propanoyl]-3-phenylazetidin-3-yl]carbamate (PubChem CID 154636753) has the molecular formula C30H37N3O5 and a molecular weight of 519.64 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[3-[4-(4-oxobutoxy)phenyl]propanoyl]-3-phenylazetidin-3-yl]carbamate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[3-[4-(4-oxobutoxy)phenyl]propanoyl]-3-phenylazetidin-3-yl]carbamate
PubChem CID154636753
Molecular FormulaC30H37N3O5
Molecular Weight519.64 g/mol
Exact Mass519.27
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[3-[4-(4-oxobutoxy)phenyl]propanoyl]-3-phenylazetidin-3-yl]carbamate
SMILESO=CCCCOc1ccc(CCC(=O)N2CC(NC(=O)O[C@H]3CN4CCC3CC4)(c3ccccc3)C2)cc1
InChIInChI=1S/C30H37N3O5/c34-18-4-5-19-37-26-11-8-23(9-12-26)10-13-28(35)33-21-30(22-33,25-6-2-1-3-7-25)31-29(36)38-27-20-32-16-14-24(27)15-17-32/h1-3,6-9,11-12,18,24,27H,4-5,10,13-17,19-22H2,(H,31,36)/t27-/m0/s1
InChIKeyGSAQGCAFALGOCB-MHZLTWQESA-N
XLogP3.54
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.64
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[3-[4-[4-(1,3-dioxolan-2-yl)butoxy]phenyl]propanoyl]-3-phenylazetidin-3-yl]carbamate
CID 154636766
tert-butyl 3-[4-[3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-3-phenylazetidine-1-carbonyl]phenoxy]propanoate
CID 154636779
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[4-[(4-formylphenyl)methoxy]benzoyl]-4-phenylpiperidin-4-yl]carbamate
CID 154636704
[1-(4-formylbenzoyl)piperidin-4-yl]methyl N-[4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-4-phenylpiperidine-1-carbonyl]phenyl]carbamate
CID 154636781
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[2-[4-[2-[benzyl-[3-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]amino]-2-oxoethyl]phenyl]acetyl]-3-phenylazetidin-3-yl]carbamate
CID 154636728
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzylcarbamate
CID 144638928
4-[2-[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]ethyl]benzoic acid
CID 71257052
1-azabicyclo[2.2.2]octan-3-yl N-[1-[4-(4,4-difluorocyclohexyl)oxyphenyl]cyclopropyl]carbamate
CID 66558333
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-[3-[2-[4-(4-formylphenyl)phenyl]ethoxy]phenyl]-3-phenylpropanoate
CID 158927532
1-[3-(4-propoxyphenyl)propanoyl]piperidine-4-carboxylic acid
CID 119166313
1-azabicyclo[2.2.2]octan-3-yl 2-(methoxycarbonylamino)-2-phenylacetate
CID 67607569
1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 108536250

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[3-[4-(4-oxobutoxy)phenyl]propanoyl]-3-phenylazetidin-3-yl]carbamate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[3-[4-(4-oxobutoxy)phenyl]propanoyl]-3-phenylazetidin-3-yl]carbamate (CID 154636753) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[3-[4-(4-oxobutoxy)phenyl]propanoyl]-3-phenylazetidin-3-yl]carbamate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[3-[4-(4-oxobutoxy)phenyl]propanoyl]-3-phenylazetidin-3-yl]carbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[3-[4-(4-oxobutoxy)phenyl]propanoyl]-3-phenylazetidin-3-yl]carbamate is O=CCCCOc1ccc(CCC(=O)N2CC(NC(=O)O[C@H]3CN4CCC3CC4)(c3ccccc3)C2)cc1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[3-[4-(4-oxobutoxy)phenyl]propanoyl]-3-phenylazetidin-3-yl]carbamate?
The InChIKey is GSAQGCAFALGOCB-MHZLTWQESA-N. The full InChI is InChI=1S/C30H37N3O5/c34-18-4-5-19-37-26-11-8-23(9-12-26)10-13-28(35)33-21-30(22-33,25-6-2-1-3-7-25)31-29(36)38-27-20-32-16-14-24(27)15-17-32/h1-3,6-9,11-12,18,24,27H,4-5,10,13-17,19-22H2,(H,31,36)/t27-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[3-[4-(4-oxobutoxy)phenyl]propanoyl]-3-phenylazetidin-3-yl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[3-[4-(4-oxobutoxy)phenyl]propanoyl]-3-phenylazetidin-3-yl]carbamate has a molecular weight of 519.64 g/mol, XLogP of 3.54, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[1-[3-[4-(4-oxobutoxy)phenyl]propanoyl]-3-phenylazetidin-3-yl]carbamate is sourced from PubChem (CID 154636753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).