benzyl N-[1-[4-(4-cyanophenyl)phenyl]-2-(3-methoxyoxiran-2-yl)propan-2-yl]carbamate

C27H26N2O4 — CID 90912893

IUPACbenzyl N-[1-[4-(4-cyanophenyl)phenyl]-2-(3-methoxyoxiran-2-yl)propan-2-yl]carbamate
SMILESCOC1OC1C(C)(Cc1ccc(-c2ccc(C#N)cc2)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H26N2O4/c1-27(24-25(31-2)33-24,29-26(30)32-18-21-6-4-3-5-7-21)16-19-8-12-22(13-9-19)23-14-10-20(17-28)11-15-23/h3-15,24-25H,16,18H2,1-2H3,(H,29,30)
InChIKeyZWPFIOCLCZIASM-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.82
Rot. Bonds8

About benzyl N-[1-[4-(4-cyanophenyl)phenyl]-2-(3-methoxyoxiran-2-yl)propan-2-yl]carbamate

benzyl N-[1-[4-(4-cyanophenyl)phenyl]-2-(3-methoxyoxiran-2-yl)propan-2-yl]carbamate (PubChem CID 90912893) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is benzyl N-[1-[4-(4-cyanophenyl)phenyl]-2-(3-methoxyoxiran-2-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[4-(4-cyanophenyl)phenyl]-2-(3-methoxyoxiran-2-yl)propan-2-yl]carbamate
PubChem CID90912893
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Namebenzyl N-[1-[4-(4-cyanophenyl)phenyl]-2-(3-methoxyoxiran-2-yl)propan-2-yl]carbamate
SMILESCOC1OC1C(C)(Cc1ccc(-c2ccc(C#N)cc2)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C27H26N2O4/c1-27(24-25(31-2)33-24,29-26(30)32-18-21-6-4-3-5-7-21)16-19-8-12-22(13-9-19)23-14-10-20(17-28)11-15-23/h3-15,24-25H,16,18H2,1-2H3,(H,29,30)
InChIKeyZWPFIOCLCZIASM-UHFFFAOYSA-N
XLogP4.82
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(4-cyanophenyl)-diphenylmethyl]carbamate;dihydroxy(oxo)phosphanium
CID 67006644
benzyl N-(4-cyanophenyl)carbamate
CID 4935649
methyl (2R)-2-methyl-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 140762631
(4-cyanophenyl)methyl 2-[(4-phenylbenzoyl)amino]acetate
CID 2401956
benzyl N-(2-cyano-1,3-difluoropropan-2-yl)carbamate
CID 118336450
ethyl 2-(4-cyanophenyl)-2-methyl-3-phenylpropanoate
CID 117048143
benzyl N-[(2R,4R)-2,4-dihydroxy-3-methylpentan-3-yl]carbamate
CID 139247228
lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate
CID 87939839
benzyl N-[4-(4-cyanophenyl)-3,4-dihydroxybutyl]carbamate
CID 171888151
benzyl N-[(2R)-1-(tert-butylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11152854
benzyl N-[(2R)-2-cyano-4-fluorobutan-2-yl]carbamate
CID 129412139
(4-methoxyphenyl)methyl N-(1-cyano-1-phenylethyl)carbamate
CID 57179451

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[4-(4-cyanophenyl)phenyl]-2-(3-methoxyoxiran-2-yl)propan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[4-(4-cyanophenyl)phenyl]-2-(3-methoxyoxiran-2-yl)propan-2-yl]carbamate (CID 90912893) is benzyl N-[1-[4-(4-cyanophenyl)phenyl]-2-(3-methoxyoxiran-2-yl)propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[4-(4-cyanophenyl)phenyl]-2-(3-methoxyoxiran-2-yl)propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[4-(4-cyanophenyl)phenyl]-2-(3-methoxyoxiran-2-yl)propan-2-yl]carbamate is COC1OC1C(C)(Cc1ccc(-c2ccc(C#N)cc2)cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-[4-(4-cyanophenyl)phenyl]-2-(3-methoxyoxiran-2-yl)propan-2-yl]carbamate?
The InChIKey is ZWPFIOCLCZIASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-27(24-25(31-2)33-24,29-26(30)32-18-21-6-4-3-5-7-21)16-19-8-12-22(13-9-19)23-14-10-20(17-28)11-15-23/h3-15,24-25H,16,18H2,1-2H3,(H,29,30).
What are the key properties of benzyl N-[1-[4-(4-cyanophenyl)phenyl]-2-(3-methoxyoxiran-2-yl)propan-2-yl]carbamate?
benzyl N-[1-[4-(4-cyanophenyl)phenyl]-2-(3-methoxyoxiran-2-yl)propan-2-yl]carbamate has a molecular weight of 442.52 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[4-(4-cyanophenyl)phenyl]-2-(3-methoxyoxiran-2-yl)propan-2-yl]carbamate is sourced from PubChem (CID 90912893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).