benzyl N-[2-(3-oxocyclopenten-1-yl)-1-phenylprop-2-enyl]carbamate

C22H21NO3 — CID 154707578

IUPACbenzyl N-[2-(3-oxocyclopenten-1-yl)-1-phenylprop-2-enyl]carbamate
SMILESC=C(C1=CC(=O)CC1)C(NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C22H21NO3/c1-16(19-12-13-20(24)14-19)21(18-10-6-3-7-11-18)23-22(25)26-15-17-8-4-2-5-9-17/h2-11,14,21H,1,12-13,15H2,(H,23,25)
InChIKeyUKDSPADWOMIEPO-UHFFFAOYSA-N
MW347.41 g/mol
LogP4.50
Rot. Bonds6

About benzyl N-[2-(3-oxocyclopenten-1-yl)-1-phenylprop-2-enyl]carbamate

benzyl N-[2-(3-oxocyclopenten-1-yl)-1-phenylprop-2-enyl]carbamate (PubChem CID 154707578) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is benzyl N-[2-(3-oxocyclopenten-1-yl)-1-phenylprop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(3-oxocyclopenten-1-yl)-1-phenylprop-2-enyl]carbamate
PubChem CID154707578
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Namebenzyl N-[2-(3-oxocyclopenten-1-yl)-1-phenylprop-2-enyl]carbamate
SMILESC=C(C1=CC(=O)CC1)C(NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C22H21NO3/c1-16(19-12-13-20(24)14-19)21(18-10-6-3-7-11-18)23-22(25)26-15-17-8-4-2-5-9-17/h2-11,14,21H,1,12-13,15H2,(H,23,25)
InChIKeyUKDSPADWOMIEPO-UHFFFAOYSA-N
XLogP4.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(3-oxocyclopenten-1-yl)-1-phenylprop-2-enyl]carbamate?
The IUPAC name of benzyl N-[2-(3-oxocyclopenten-1-yl)-1-phenylprop-2-enyl]carbamate (CID 154707578) is benzyl N-[2-(3-oxocyclopenten-1-yl)-1-phenylprop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[2-(3-oxocyclopenten-1-yl)-1-phenylprop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[2-(3-oxocyclopenten-1-yl)-1-phenylprop-2-enyl]carbamate is C=C(C1=CC(=O)CC1)C(NC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N-[2-(3-oxocyclopenten-1-yl)-1-phenylprop-2-enyl]carbamate?
The InChIKey is UKDSPADWOMIEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c1-16(19-12-13-20(24)14-19)21(18-10-6-3-7-11-18)23-22(25)26-15-17-8-4-2-5-9-17/h2-11,14,21H,1,12-13,15H2,(H,23,25).
What are the key properties of benzyl N-[2-(3-oxocyclopenten-1-yl)-1-phenylprop-2-enyl]carbamate?
benzyl N-[2-(3-oxocyclopenten-1-yl)-1-phenylprop-2-enyl]carbamate has a molecular weight of 347.41 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(3-oxocyclopenten-1-yl)-1-phenylprop-2-enyl]carbamate is sourced from PubChem (CID 154707578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).