benzyl N-[(E,3R)-1-phenylhept-1-en-3-yl]carbamate

C21H25NO2 — CID 10969370

IUPACbenzyl N-[(E,3R)-1-phenylhept-1-en-3-yl]carbamate
SMILESCCCC[C@H](/C=C/c1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H25NO2/c1-2-3-14-20(16-15-18-10-6-4-7-11-18)22-21(23)24-17-19-12-8-5-9-13-19/h4-13,15-16,20H,2-3,14,17H2,1H3,(H,22,23)/b16-15+/t20-/m1/s1
InChIKeyRIYUCAVKPZIXMS-UHPIZROJSA-N
MW323.44 g/mol
LogP5.18
Rot. Bonds8

About benzyl N-[(E,3R)-1-phenylhept-1-en-3-yl]carbamate

benzyl N-[(E,3R)-1-phenylhept-1-en-3-yl]carbamate (PubChem CID 10969370) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is benzyl N-[(E,3R)-1-phenylhept-1-en-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(E,3R)-1-phenylhept-1-en-3-yl]carbamate
PubChem CID10969370
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Namebenzyl N-[(E,3R)-1-phenylhept-1-en-3-yl]carbamate
SMILESCCCC[C@H](/C=C/c1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H25NO2/c1-2-3-14-20(16-15-18-10-6-4-7-11-18)22-21(23)24-17-19-12-8-5-9-13-19/h4-13,15-16,20H,2-3,14,17H2,1H3,(H,22,23)/b16-15+/t20-/m1/s1
InChIKeyRIYUCAVKPZIXMS-UHPIZROJSA-N
XLogP5.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.44
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E,3R)-1-phenylhept-1-en-3-yl]carbamate?
The IUPAC name of benzyl N-[(E,3R)-1-phenylhept-1-en-3-yl]carbamate (CID 10969370) is benzyl N-[(E,3R)-1-phenylhept-1-en-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(E,3R)-1-phenylhept-1-en-3-yl]carbamate?
The canonical SMILES for benzyl N-[(E,3R)-1-phenylhept-1-en-3-yl]carbamate is CCCC[C@H](/C=C/c1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(E,3R)-1-phenylhept-1-en-3-yl]carbamate?
The InChIKey is RIYUCAVKPZIXMS-UHPIZROJSA-N. The full InChI is InChI=1S/C21H25NO2/c1-2-3-14-20(16-15-18-10-6-4-7-11-18)22-21(23)24-17-19-12-8-5-9-13-19/h4-13,15-16,20H,2-3,14,17H2,1H3,(H,22,23)/b16-15+/t20-/m1/s1.
What are the key properties of benzyl N-[(E,3R)-1-phenylhept-1-en-3-yl]carbamate?
benzyl N-[(E,3R)-1-phenylhept-1-en-3-yl]carbamate has a molecular weight of 323.44 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E,3R)-1-phenylhept-1-en-3-yl]carbamate is sourced from PubChem (CID 10969370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).