benzyl N-[(1S)-1-phenylbut-3-enyl]carbamate

C18H19NO2 — CID 95241701

IUPACbenzyl N-[(1S)-1-phenylbut-3-enyl]carbamate
SMILESC=CC[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C18H19NO2/c1-2-9-17(16-12-7-4-8-13-16)19-18(20)21-14-15-10-5-3-6-11-15/h2-8,10-13,17H,1,9,14H2,(H,19,20)/t17-/m0/s1
InChIKeyZBSDEVWSSMKYKL-KRWDZBQOSA-N
MW281.35 g/mol
LogP4.23
Rot. Bonds6

About benzyl N-[(1S)-1-phenylbut-3-enyl]carbamate

benzyl N-[(1S)-1-phenylbut-3-enyl]carbamate (PubChem CID 95241701) has the molecular formula C18H19NO2 and a molecular weight of 281.35 g/mol. Its IUPAC name is benzyl N-[(1S)-1-phenylbut-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-phenylbut-3-enyl]carbamate
PubChem CID95241701
Molecular FormulaC18H19NO2
Molecular Weight281.35 g/mol
Exact Mass281.14
IUPAC Namebenzyl N-[(1S)-1-phenylbut-3-enyl]carbamate
SMILESC=CC[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C18H19NO2/c1-2-9-17(16-12-7-4-8-13-16)19-18(20)21-14-15-10-5-3-6-11-15/h2-8,10-13,17H,1,9,14H2,(H,19,20)/t17-/m0/s1
InChIKeyZBSDEVWSSMKYKL-KRWDZBQOSA-N
XLogP4.23
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-phenylbut-3-enyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-phenylbut-3-enyl]carbamate (CID 95241701) is benzyl N-[(1S)-1-phenylbut-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-phenylbut-3-enyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-phenylbut-3-enyl]carbamate is C=CC[C@H](NC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N-[(1S)-1-phenylbut-3-enyl]carbamate?
The InChIKey is ZBSDEVWSSMKYKL-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19NO2/c1-2-9-17(16-12-7-4-8-13-16)19-18(20)21-14-15-10-5-3-6-11-15/h2-8,10-13,17H,1,9,14H2,(H,19,20)/t17-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-phenylbut-3-enyl]carbamate?
benzyl N-[(1S)-1-phenylbut-3-enyl]carbamate has a molecular weight of 281.35 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-phenylbut-3-enyl]carbamate is sourced from PubChem (CID 95241701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).