benzyl N-[(E)-4-phenylselanylbut-2-enoyl]carbamate

C18H17NO3Se — CID 139266039

IUPACbenzyl N-[(E)-4-phenylselanylbut-2-enoyl]carbamate
SMILESO=C(/C=C/C[Se]c1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H17NO3Se/c20-17(12-7-13-23-16-10-5-2-6-11-16)19-18(21)22-14-15-8-3-1-4-9-15/h1-12H,13-14H2,(H,19,20,21)/b12-7+
InChIKeyHSASETIPYFPRAN-KPKJPENVSA-N
MW374.30 g/mol
LogP2.44
Rot. Bonds6

About benzyl N-[(E)-4-phenylselanylbut-2-enoyl]carbamate

benzyl N-[(E)-4-phenylselanylbut-2-enoyl]carbamate (PubChem CID 139266039) has the molecular formula C18H17NO3Se and a molecular weight of 374.30 g/mol. Its IUPAC name is benzyl N-[(E)-4-phenylselanylbut-2-enoyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(E)-4-phenylselanylbut-2-enoyl]carbamate
PubChem CID139266039
Molecular FormulaC18H17NO3Se
Molecular Weight374.30 g/mol
Exact Mass375.04
IUPAC Namebenzyl N-[(E)-4-phenylselanylbut-2-enoyl]carbamate
SMILESO=C(/C=C/C[Se]c1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H17NO3Se/c20-17(12-7-13-23-16-10-5-2-6-11-16)19-18(21)22-14-15-8-3-1-4-9-15/h1-12H,13-14H2,(H,19,20,21)/b12-7+
InChIKeyHSASETIPYFPRAN-KPKJPENVSA-N
XLogP2.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Benzyl acetylcarbamate
CID 12066024
benzyl N-[(E,2R)-4-phenylbut-3-en-2-yl]carbamate
CID 15383608
Bis(benzyloxycarbonyl)amine
CID 11129847
benzyl N-methacryloylcarbamate
CID 11321946
benzyl N-[(E)-4-phenylbut-3-en-2-yl]carbamate
CID 62705571
6-m-Fluorophenyl-1,3-oxazine-2,4-dione
CID 13370936
6-Phenyl-1,3-oxazine-2,4-dione
CID 2804620
benzyl N-[(1E)-1-phenylhexa-1,5-dien-3-yl]carbamate
CID 11162597
benzyl N-(2-methylbut-3-en-2-yl)carbamate
CID 13294369
Benzyl (4-phenylbutanoyl)carbamate
CID 15317636
Benzyl N-cinnamylcarbamate
CID 73111025
benzyl N-[(E,2S)-4-phenylbut-3-en-2-yl]carbamate
CID 101212633

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E)-4-phenylselanylbut-2-enoyl]carbamate?
The IUPAC name of benzyl N-[(E)-4-phenylselanylbut-2-enoyl]carbamate (CID 139266039) is benzyl N-[(E)-4-phenylselanylbut-2-enoyl]carbamate.
What is the SMILES notation for benzyl N-[(E)-4-phenylselanylbut-2-enoyl]carbamate?
The canonical SMILES for benzyl N-[(E)-4-phenylselanylbut-2-enoyl]carbamate is O=C(/C=C/C[Se]c1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(E)-4-phenylselanylbut-2-enoyl]carbamate?
The InChIKey is HSASETIPYFPRAN-KPKJPENVSA-N. The full InChI is InChI=1S/C18H17NO3Se/c20-17(12-7-13-23-16-10-5-2-6-11-16)19-18(21)22-14-15-8-3-1-4-9-15/h1-12H,13-14H2,(H,19,20,21)/b12-7+.
What are the key properties of benzyl N-[(E)-4-phenylselanylbut-2-enoyl]carbamate?
benzyl N-[(E)-4-phenylselanylbut-2-enoyl]carbamate has a molecular weight of 374.30 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E)-4-phenylselanylbut-2-enoyl]carbamate is sourced from PubChem (CID 139266039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).