[(1R)-1-(4-chlorophenyl)prop-2-enyl] N-propylcarbamate

C13H16ClNO2 — CID 138973291

IUPAC[(1R)-1-(4-chlorophenyl)prop-2-enyl] N-propylcarbamate
SMILESC=C[C@@H](OC(=O)NCCC)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO2/c1-3-9-15-13(16)17-12(4-2)10-5-7-11(14)8-6-10/h4-8,12H,2-3,9H2,1H3,(H,15,16)/t12-/m1/s1
InChIKeyDFDSQFKHBBTIAU-GFCCVEGCSA-N
MW253.73 g/mol
LogP3.70
Rot. Bonds5

About [(1R)-1-(4-chlorophenyl)prop-2-enyl] N-propylcarbamate

[(1R)-1-(4-chlorophenyl)prop-2-enyl] N-propylcarbamate (PubChem CID 138973291) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is [(1R)-1-(4-chlorophenyl)prop-2-enyl] N-propylcarbamate.

Molecular Properties

Compound Name[(1R)-1-(4-chlorophenyl)prop-2-enyl] N-propylcarbamate
PubChem CID138973291
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name[(1R)-1-(4-chlorophenyl)prop-2-enyl] N-propylcarbamate
SMILESC=C[C@@H](OC(=O)NCCC)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClNO2/c1-3-9-15-13(16)17-12(4-2)10-5-7-11(14)8-6-10/h4-8,12H,2-3,9H2,1H3,(H,15,16)/t12-/m1/s1
InChIKeyDFDSQFKHBBTIAU-GFCCVEGCSA-N
XLogP3.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 53.70
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 [(1R)-1-(4-chlorophenyl)prop-2-enyl] N-propylcarbamate?
The IUPAC name of [(1R)-1-(4-chlorophenyl)prop-2-enyl] N-propylcarbamate (CID 138973291) is [(1R)-1-(4-chlorophenyl)prop-2-enyl] N-propylcarbamate.
What is the SMILES notation for [(1R)-1-(4-chlorophenyl)prop-2-enyl] N-propylcarbamate?
The canonical SMILES for [(1R)-1-(4-chlorophenyl)prop-2-enyl] N-propylcarbamate is C=C[C@@H](OC(=O)NCCC)c1ccc(Cl)cc1.
What is the InChIKey of [(1R)-1-(4-chlorophenyl)prop-2-enyl] N-propylcarbamate?
The InChIKey is DFDSQFKHBBTIAU-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-3-9-15-13(16)17-12(4-2)10-5-7-11(14)8-6-10/h4-8,12H,2-3,9H2,1H3,(H,15,16)/t12-/m1/s1.
What are the key properties of [(1R)-1-(4-chlorophenyl)prop-2-enyl] N-propylcarbamate?
[(1R)-1-(4-chlorophenyl)prop-2-enyl] N-propylcarbamate has a molecular weight of 253.73 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-chlorophenyl)prop-2-enyl] N-propylcarbamate is sourced from PubChem (CID 138973291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).