[(1S)-3-ethenyl-2-[2-[(4-fluorophenyl)methylamino]ethyl]-1-methylcyclobutyl] 1-phenylcycloheptane-1-carboxylate

C30H38FNO2 — CID 89275431

IUPAC[(1S)-3-ethenyl-2-[2-[(4-fluorophenyl)methylamino]ethyl]-1-methylcyclobutyl] 1-phenylcycloheptane-1-carboxylate
SMILESC=CC1C[C@](C)(OC(=O)C2(c3ccccc3)CCCCCC2)C1CCNCc1ccc(F)cc1
InChIInChI=1S/C30H38FNO2/c1-3-24-21-29(2,27(24)17-20-32-22-23-13-15-26(31)16-14-23)34-28(33)30(18-9-4-5-10-19-30)25-11-7-6-8-12-25/h3,6-8,11-16,24,27,32H,1,4-5,9-10,17-22H2,2H3/t24?,27?,29-/m0/s1
InChIKeyFHSFWBQZSJNDPZ-ZAYHJENTSA-N
MW463.64 g/mol
LogP6.72
Rot. Bonds9

About [(1S)-3-ethenyl-2-[2-[(4-fluorophenyl)methylamino]ethyl]-1-methylcyclobutyl] 1-phenylcycloheptane-1-carboxylate

[(1S)-3-ethenyl-2-[2-[(4-fluorophenyl)methylamino]ethyl]-1-methylcyclobutyl] 1-phenylcycloheptane-1-carboxylate (PubChem CID 89275431) has the molecular formula C30H38FNO2 and a molecular weight of 463.64 g/mol. Its IUPAC name is [(1S)-3-ethenyl-2-[2-[(4-fluorophenyl)methylamino]ethyl]-1-methylcyclobutyl] 1-phenylcycloheptane-1-carboxylate.

Molecular Properties

Compound Name[(1S)-3-ethenyl-2-[2-[(4-fluorophenyl)methylamino]ethyl]-1-methylcyclobutyl] 1-phenylcycloheptane-1-carboxylate
PubChem CID89275431
Molecular FormulaC30H38FNO2
Molecular Weight463.64 g/mol
Exact Mass463.29
IUPAC Name[(1S)-3-ethenyl-2-[2-[(4-fluorophenyl)methylamino]ethyl]-1-methylcyclobutyl] 1-phenylcycloheptane-1-carboxylate
SMILESC=CC1C[C@](C)(OC(=O)C2(c3ccccc3)CCCCCC2)C1CCNCc1ccc(F)cc1
InChIInChI=1S/C30H38FNO2/c1-3-24-21-29(2,27(24)17-20-32-22-23-13-15-26(31)16-14-23)34-28(33)30(18-9-4-5-10-19-30)25-11-7-6-8-12-25/h3,6-8,11-16,24,27,32H,1,4-5,9-10,17-22H2,2H3/t24?,27?,29-/m0/s1
InChIKeyFHSFWBQZSJNDPZ-ZAYHJENTSA-N
XLogP6.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.64
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-3-ethenyl-2-[2-(2-naphthalen-2-ylethylamino)ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate
CID 88997988
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 7455322
[(1S)-3-ethenyl-2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate
CID 89131084
[3-methylidene-2-[2-[(1-phenylpyrazol-4-yl)methylamino]ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate
CID 143894056
N-[(4-fluorophenyl)methyl]-1-phenylcyclopropane-1-carboxamide
CID 2540117
piperidin-4-yl 1-phenylcycloheptane-1-carboxylate
CID 90705729
benzyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 2381331
[(1S)-3-ethenyl-2-[2-[[2-oxo-2-(pyrazin-2-ylamino)ethyl]amino]ethyl]cyclobutyl] 1-phenylcyclopentane-1-carboxylate
CID 88997962
cyclohexyl 1-phenylcyclohexane-1-carboxylate
CID 54206862
1-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]cyclobutane-1-carboxamide
CID 110438220
1-(4-fluorophenyl)-N-(4-phenylbutyl)cyclohexane-1-carboxamide
CID 58842299
ethyl 1-[[(4-fluorophenyl)methylamino]methyl]cyclopropane-1-carboxylate
CID 59555492

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-ethenyl-2-[2-[(4-fluorophenyl)methylamino]ethyl]-1-methylcyclobutyl] 1-phenylcycloheptane-1-carboxylate?
The IUPAC name of [(1S)-3-ethenyl-2-[2-[(4-fluorophenyl)methylamino]ethyl]-1-methylcyclobutyl] 1-phenylcycloheptane-1-carboxylate (CID 89275431) is [(1S)-3-ethenyl-2-[2-[(4-fluorophenyl)methylamino]ethyl]-1-methylcyclobutyl] 1-phenylcycloheptane-1-carboxylate.
What is the SMILES notation for [(1S)-3-ethenyl-2-[2-[(4-fluorophenyl)methylamino]ethyl]-1-methylcyclobutyl] 1-phenylcycloheptane-1-carboxylate?
The canonical SMILES for [(1S)-3-ethenyl-2-[2-[(4-fluorophenyl)methylamino]ethyl]-1-methylcyclobutyl] 1-phenylcycloheptane-1-carboxylate is C=CC1C[C@](C)(OC(=O)C2(c3ccccc3)CCCCCC2)C1CCNCc1ccc(F)cc1.
What is the InChIKey of [(1S)-3-ethenyl-2-[2-[(4-fluorophenyl)methylamino]ethyl]-1-methylcyclobutyl] 1-phenylcycloheptane-1-carboxylate?
The InChIKey is FHSFWBQZSJNDPZ-ZAYHJENTSA-N. The full InChI is InChI=1S/C30H38FNO2/c1-3-24-21-29(2,27(24)17-20-32-22-23-13-15-26(31)16-14-23)34-28(33)30(18-9-4-5-10-19-30)25-11-7-6-8-12-25/h3,6-8,11-16,24,27,32H,1,4-5,9-10,17-22H2,2H3/t24?,27?,29-/m0/s1.
What are the key properties of [(1S)-3-ethenyl-2-[2-[(4-fluorophenyl)methylamino]ethyl]-1-methylcyclobutyl] 1-phenylcycloheptane-1-carboxylate?
[(1S)-3-ethenyl-2-[2-[(4-fluorophenyl)methylamino]ethyl]-1-methylcyclobutyl] 1-phenylcycloheptane-1-carboxylate has a molecular weight of 463.64 g/mol, XLogP of 6.72, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-ethenyl-2-[2-[(4-fluorophenyl)methylamino]ethyl]-1-methylcyclobutyl] 1-phenylcycloheptane-1-carboxylate is sourced from PubChem (CID 89275431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).