[1-[1-(3-cyano-3,3-diphenylpropyl)cyclopentyl]azetidin-3-yl] methanesulfonate

C25H30N2O3S — CID 54757861

IUPAC[1-[1-(3-cyano-3,3-diphenylpropyl)cyclopentyl]azetidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CN(C2(CCC(C#N)(c3ccccc3)c3ccccc3)CCCC2)C1
InChIInChI=1S/C25H30N2O3S/c1-31(28,29)30-23-18-27(19-23)24(14-8-9-15-24)16-17-25(20-26,21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-7,10-13,23H,8-9,14-19H2,1H3
InChIKeyGTPFOCNUWSEZQD-UHFFFAOYSA-N
MW438.59 g/mol
LogP4.25
Rot. Bonds8

About [1-[1-(3-cyano-3,3-diphenylpropyl)cyclopentyl]azetidin-3-yl] methanesulfonate

[1-[1-(3-cyano-3,3-diphenylpropyl)cyclopentyl]azetidin-3-yl] methanesulfonate (PubChem CID 54757861) has the molecular formula C25H30N2O3S and a molecular weight of 438.59 g/mol. Its IUPAC name is [1-[1-(3-cyano-3,3-diphenylpropyl)cyclopentyl]azetidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[1-[1-(3-cyano-3,3-diphenylpropyl)cyclopentyl]azetidin-3-yl] methanesulfonate
PubChem CID54757861
Molecular FormulaC25H30N2O3S
Molecular Weight438.59 g/mol
Exact Mass438.20
IUPAC Name[1-[1-(3-cyano-3,3-diphenylpropyl)cyclopentyl]azetidin-3-yl] methanesulfonate
SMILESCS(=O)(=O)OC1CN(C2(CCC(C#N)(c3ccccc3)c3ccccc3)CCCC2)C1
InChIInChI=1S/C25H30N2O3S/c1-31(28,29)30-23-18-27(19-23)24(14-8-9-15-24)16-17-25(20-26,21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-7,10-13,23H,8-9,14-19H2,1H3
InChIKeyGTPFOCNUWSEZQD-UHFFFAOYSA-N
XLogP4.25
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[1-(3-cyano-3,3-diphenylpropyl)cyclopentyl]azetidin-3-yl] methanesulfonate?
The IUPAC name of [1-[1-(3-cyano-3,3-diphenylpropyl)cyclopentyl]azetidin-3-yl] methanesulfonate (CID 54757861) is [1-[1-(3-cyano-3,3-diphenylpropyl)cyclopentyl]azetidin-3-yl] methanesulfonate.
What is the SMILES notation for [1-[1-(3-cyano-3,3-diphenylpropyl)cyclopentyl]azetidin-3-yl] methanesulfonate?
The canonical SMILES for [1-[1-(3-cyano-3,3-diphenylpropyl)cyclopentyl]azetidin-3-yl] methanesulfonate is CS(=O)(=O)OC1CN(C2(CCC(C#N)(c3ccccc3)c3ccccc3)CCCC2)C1.
What is the InChIKey of [1-[1-(3-cyano-3,3-diphenylpropyl)cyclopentyl]azetidin-3-yl] methanesulfonate?
The InChIKey is GTPFOCNUWSEZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3S/c1-31(28,29)30-23-18-27(19-23)24(14-8-9-15-24)16-17-25(20-26,21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-7,10-13,23H,8-9,14-19H2,1H3.
What are the key properties of [1-[1-(3-cyano-3,3-diphenylpropyl)cyclopentyl]azetidin-3-yl] methanesulfonate?
[1-[1-(3-cyano-3,3-diphenylpropyl)cyclopentyl]azetidin-3-yl] methanesulfonate has a molecular weight of 438.59 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(3-cyano-3,3-diphenylpropyl)cyclopentyl]azetidin-3-yl] methanesulfonate is sourced from PubChem (CID 54757861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).