[(1R)-1-(4-bromophenyl)prop-2-enyl] N-propan-2-ylcarbamate

C13H16BrNO2 — CID 139184435

IUPAC[(1R)-1-(4-bromophenyl)prop-2-enyl] N-propan-2-ylcarbamate
SMILESC=C[C@@H](OC(=O)NC(C)C)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO2/c1-4-12(17-13(16)15-9(2)3)10-5-7-11(14)8-6-10/h4-9,12H,1H2,2-3H3,(H,15,16)/t12-/m1/s1
InChIKeyREJGNUCWBGXLLS-GFCCVEGCSA-N
MW298.18 g/mol
LogP3.81
Rot. Bonds4

About [(1R)-1-(4-bromophenyl)prop-2-enyl] N-propan-2-ylcarbamate

[(1R)-1-(4-bromophenyl)prop-2-enyl] N-propan-2-ylcarbamate (PubChem CID 139184435) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is [(1R)-1-(4-bromophenyl)prop-2-enyl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(1R)-1-(4-bromophenyl)prop-2-enyl] N-propan-2-ylcarbamate
PubChem CID139184435
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name[(1R)-1-(4-bromophenyl)prop-2-enyl] N-propan-2-ylcarbamate
SMILESC=C[C@@H](OC(=O)NC(C)C)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO2/c1-4-12(17-13(16)15-9(2)3)10-5-7-11(14)8-6-10/h4-9,12H,1H2,2-3H3,(H,15,16)/t12-/m1/s1
InChIKeyREJGNUCWBGXLLS-GFCCVEGCSA-N
XLogP3.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 38369
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CID 12963463
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CID 13103191
CID 13103191
CID 20823884
CID 20823884
CID 59515478
CID 59515478
CID 141660208
CID 141660208
CID 254436
CID 254436
CID 13149225
CID 13149225
CID 155970417
CID 155970417
CID 177853299
CID 177853299

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(4-bromophenyl)prop-2-enyl] N-propan-2-ylcarbamate?
The IUPAC name of [(1R)-1-(4-bromophenyl)prop-2-enyl] N-propan-2-ylcarbamate (CID 139184435) is [(1R)-1-(4-bromophenyl)prop-2-enyl] N-propan-2-ylcarbamate.
What is the SMILES notation for [(1R)-1-(4-bromophenyl)prop-2-enyl] N-propan-2-ylcarbamate?
The canonical SMILES for [(1R)-1-(4-bromophenyl)prop-2-enyl] N-propan-2-ylcarbamate is C=C[C@@H](OC(=O)NC(C)C)c1ccc(Br)cc1.
What is the InChIKey of [(1R)-1-(4-bromophenyl)prop-2-enyl] N-propan-2-ylcarbamate?
The InChIKey is REJGNUCWBGXLLS-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-4-12(17-13(16)15-9(2)3)10-5-7-11(14)8-6-10/h4-9,12H,1H2,2-3H3,(H,15,16)/t12-/m1/s1.
What are the key properties of [(1R)-1-(4-bromophenyl)prop-2-enyl] N-propan-2-ylcarbamate?
[(1R)-1-(4-bromophenyl)prop-2-enyl] N-propan-2-ylcarbamate has a molecular weight of 298.18 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(4-bromophenyl)prop-2-enyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 139184435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).