[(2S)-2-(4-bromophenyl)propyl] carbamate

C10H12BrNO2 — CID 175558973

IUPAC[(2S)-2-(4-bromophenyl)propyl] carbamate
SMILESC[C@H](COC(N)=O)c1ccc(Br)cc1
InChIInChI=1S/C10H12BrNO2/c1-7(6-14-10(12)13)8-2-4-9(11)5-3-8/h2-5,7H,6H2,1H3,(H2,12,13)/t7-/m1/s1
InChIKeyMHLMTYNRAROUNP-SSDOTTSWSA-N
MW258.12 g/mol
LogP2.65
Rot. Bonds3

About [(2S)-2-(4-bromophenyl)propyl] carbamate

[(2S)-2-(4-bromophenyl)propyl] carbamate (PubChem CID 175558973) has the molecular formula C10H12BrNO2 and a molecular weight of 258.12 g/mol. Its IUPAC name is [(2S)-2-(4-bromophenyl)propyl] carbamate.

Molecular Properties

Compound Name[(2S)-2-(4-bromophenyl)propyl] carbamate
PubChem CID175558973
Molecular FormulaC10H12BrNO2
Molecular Weight258.12 g/mol
Exact Mass257.01
IUPAC Name[(2S)-2-(4-bromophenyl)propyl] carbamate
SMILESC[C@H](COC(N)=O)c1ccc(Br)cc1
InChIInChI=1S/C10H12BrNO2/c1-7(6-14-10(12)13)8-2-4-9(11)5-3-8/h2-5,7H,6H2,1H3,(H2,12,13)/t7-/m1/s1
InChIKeyMHLMTYNRAROUNP-SSDOTTSWSA-N
XLogP2.65
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(2R)-2-phenylpropyl] carbamate
CID 175384997
2-(4-phenylphenyl)propyl carbamate
CID 66715133
4-(4-bromophenyl)-2-oxopentanamide
CID 59163793
ethyl (3S)-3-(4-bromophenyl)butanoate
CID 90210718
3-(4-bromophenyl)butan-2-yl carbamate
CID 140617164
[(2S)-2-(3,5-dimethoxyphenyl)propyl] carbamate
CID 146173874
(2S)-2-(4-bromophenyl)propan-1-amine
CID 23566380
[(2R)-2-(4-methylphenyl)propyl] acetate
CID 11008762
3-(4-bromophenyl)-3-hydroxypropanamide
CID 11514276
3-[[(1R)-1-(4-bromophenyl)ethyl]amino]propanamide
CID 81359953
2-amino-2-(4-bromophenyl)acetamide;ethane
CID 163255777
2-(4-bromophenyl)propyl-tert-butylcarbamic acid
CID 22996525

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4-bromophenyl)propyl] carbamate?
The IUPAC name of [(2S)-2-(4-bromophenyl)propyl] carbamate (CID 175558973) is [(2S)-2-(4-bromophenyl)propyl] carbamate.
What is the SMILES notation for [(2S)-2-(4-bromophenyl)propyl] carbamate?
The canonical SMILES for [(2S)-2-(4-bromophenyl)propyl] carbamate is C[C@H](COC(N)=O)c1ccc(Br)cc1.
What is the InChIKey of [(2S)-2-(4-bromophenyl)propyl] carbamate?
The InChIKey is MHLMTYNRAROUNP-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H12BrNO2/c1-7(6-14-10(12)13)8-2-4-9(11)5-3-8/h2-5,7H,6H2,1H3,(H2,12,13)/t7-/m1/s1.
What are the key properties of [(2S)-2-(4-bromophenyl)propyl] carbamate?
[(2S)-2-(4-bromophenyl)propyl] carbamate has a molecular weight of 258.12 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4-bromophenyl)propyl] carbamate is sourced from PubChem (CID 175558973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).