ethyl N-[(1S)-1-(4-bromophenyl)propyl]carbamate

C12H16BrNO2 — CID 95358471

IUPACethyl N-[(1S)-1-(4-bromophenyl)propyl]carbamate
SMILESCCOC(=O)N[C@@H](CC)c1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO2/c1-3-11(14-12(15)16-4-2)9-5-7-10(13)8-6-9/h5-8,11H,3-4H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKeyGRXCKROLMDWKQL-NSHDSACASA-N
MW286.17 g/mol
LogP3.65
Rot. Bonds4

About ethyl N-[(1S)-1-(4-bromophenyl)propyl]carbamate

ethyl N-[(1S)-1-(4-bromophenyl)propyl]carbamate (PubChem CID 95358471) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is ethyl N-[(1S)-1-(4-bromophenyl)propyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1S)-1-(4-bromophenyl)propyl]carbamate
PubChem CID95358471
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Nameethyl N-[(1S)-1-(4-bromophenyl)propyl]carbamate
SMILESCCOC(=O)N[C@@H](CC)c1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO2/c1-3-11(14-12(15)16-4-2)9-5-7-10(13)8-6-9/h5-8,11H,3-4H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKeyGRXCKROLMDWKQL-NSHDSACASA-N
XLogP3.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-N-[1-(4-bromophenyl)propyl]acetamide
CID 43233777
benzyl N-[(2S)-1-[[(1S)-1-(4-bromophenyl)propyl]amino]-1-oxopropan-2-yl]carbamate
CID 39958923
2-amino-N-[1-(4-bromophenyl)propyl]-3-methoxypropanamide
CID 81083078
methyl 2-[1-(4-bromophenyl)propylamino]butanoate
CID 115352622
3,5-dibromo-N-[1-(4-bromophenyl)propyl]benzamide
CID 107980228
N-[(1S)-1-(4-bromophenyl)propyl]benzamide
CID 26776311
ethyl N-[2-amino-1-(4-ethylphenyl)ethyl]carbamate
CID 24689005
2-(aminomethyl)-N-[1-(4-bromophenyl)propyl]-3-methylbutanamide
CID 65224708
ethyl 2-(4-bromophenyl)butanoate
CID 57082745
methyl 2-[1-(4-bromophenyl)propylamino]acetate
CID 43177477
(2S)-2-[[(1R)-1-(4-bromophenyl)propyl]amino]propanamide
CID 8643345
ethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate
CID 7023599

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1S)-1-(4-bromophenyl)propyl]carbamate?
The IUPAC name of ethyl N-[(1S)-1-(4-bromophenyl)propyl]carbamate (CID 95358471) is ethyl N-[(1S)-1-(4-bromophenyl)propyl]carbamate.
What is the SMILES notation for ethyl N-[(1S)-1-(4-bromophenyl)propyl]carbamate?
The canonical SMILES for ethyl N-[(1S)-1-(4-bromophenyl)propyl]carbamate is CCOC(=O)N[C@@H](CC)c1ccc(Br)cc1.
What is the InChIKey of ethyl N-[(1S)-1-(4-bromophenyl)propyl]carbamate?
The InChIKey is GRXCKROLMDWKQL-NSHDSACASA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-3-11(14-12(15)16-4-2)9-5-7-10(13)8-6-9/h5-8,11H,3-4H2,1-2H3,(H,14,15)/t11-/m0/s1.
What are the key properties of ethyl N-[(1S)-1-(4-bromophenyl)propyl]carbamate?
ethyl N-[(1S)-1-(4-bromophenyl)propyl]carbamate has a molecular weight of 286.17 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1S)-1-(4-bromophenyl)propyl]carbamate is sourced from PubChem (CID 95358471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).