[(1R)-1-(2-methylphenyl)prop-2-enyl] N-butylcarbamate

C15H21NO2 — CID 141398944

IUPAC[(1R)-1-(2-methylphenyl)prop-2-enyl] N-butylcarbamate
SMILESC=C[C@@H](OC(=O)NCCCC)c1ccccc1C
InChIInChI=1S/C15H21NO2/c1-4-6-11-16-15(17)18-14(5-2)13-10-8-7-9-12(13)3/h5,7-10,14H,2,4,6,11H2,1,3H3,(H,16,17)/t14-/m1/s1
InChIKeyGBYOLBPPTYCBKT-CQSZACIVSA-N
MW247.34 g/mol
LogP3.75
Rot. Bonds6

About [(1R)-1-(2-methylphenyl)prop-2-enyl] N-butylcarbamate

[(1R)-1-(2-methylphenyl)prop-2-enyl] N-butylcarbamate (PubChem CID 141398944) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is [(1R)-1-(2-methylphenyl)prop-2-enyl] N-butylcarbamate.

Molecular Properties

Compound Name[(1R)-1-(2-methylphenyl)prop-2-enyl] N-butylcarbamate
PubChem CID141398944
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name[(1R)-1-(2-methylphenyl)prop-2-enyl] N-butylcarbamate
SMILESC=C[C@@H](OC(=O)NCCCC)c1ccccc1C
InChIInChI=1S/C15H21NO2/c1-4-6-11-16-15(17)18-14(5-2)13-10-8-7-9-12(13)3/h5,7-10,14H,2,4,6,11H2,1,3H3,(H,16,17)/t14-/m1/s1
InChIKeyGBYOLBPPTYCBKT-CQSZACIVSA-N
XLogP3.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-methylphenyl)prop-2-enyl] N-butylcarbamate?
The IUPAC name of [(1R)-1-(2-methylphenyl)prop-2-enyl] N-butylcarbamate (CID 141398944) is [(1R)-1-(2-methylphenyl)prop-2-enyl] N-butylcarbamate.
What is the SMILES notation for [(1R)-1-(2-methylphenyl)prop-2-enyl] N-butylcarbamate?
The canonical SMILES for [(1R)-1-(2-methylphenyl)prop-2-enyl] N-butylcarbamate is C=C[C@@H](OC(=O)NCCCC)c1ccccc1C.
What is the InChIKey of [(1R)-1-(2-methylphenyl)prop-2-enyl] N-butylcarbamate?
The InChIKey is GBYOLBPPTYCBKT-CQSZACIVSA-N. The full InChI is InChI=1S/C15H21NO2/c1-4-6-11-16-15(17)18-14(5-2)13-10-8-7-9-12(13)3/h5,7-10,14H,2,4,6,11H2,1,3H3,(H,16,17)/t14-/m1/s1.
What are the key properties of [(1R)-1-(2-methylphenyl)prop-2-enyl] N-butylcarbamate?
[(1R)-1-(2-methylphenyl)prop-2-enyl] N-butylcarbamate has a molecular weight of 247.34 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-methylphenyl)prop-2-enyl] N-butylcarbamate is sourced from PubChem (CID 141398944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).