[(2S)-2-(4-bromophenoxy)propyl]carbamic acid

C10H12BrNO3 — CID 68731194

IUPAC[(2S)-2-(4-bromophenoxy)propyl]carbamic acid
SMILESC[C@@H](CNC(=O)O)Oc1ccc(Br)cc1
InChIInChI=1S/C10H12BrNO3/c1-7(6-12-10(13)14)15-9-4-2-8(11)3-5-9/h2-5,7,12H,6H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeyAQQFMXLBXJDAGW-ZETCQYMHSA-N
MW274.11 g/mol
LogP2.48
Rot. Bonds4

About [(2S)-2-(4-bromophenoxy)propyl]carbamic acid

[(2S)-2-(4-bromophenoxy)propyl]carbamic acid (PubChem CID 68731194) has the molecular formula C10H12BrNO3 and a molecular weight of 274.11 g/mol. Its IUPAC name is [(2S)-2-(4-bromophenoxy)propyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-2-(4-bromophenoxy)propyl]carbamic acid
PubChem CID68731194
Molecular FormulaC10H12BrNO3
Molecular Weight274.11 g/mol
Exact Mass273.00
IUPAC Name[(2S)-2-(4-bromophenoxy)propyl]carbamic acid
SMILESC[C@@H](CNC(=O)O)Oc1ccc(Br)cc1
InChIInChI=1S/C10H12BrNO3/c1-7(6-12-10(13)14)15-9-4-2-8(11)3-5-9/h2-5,7,12H,6H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeyAQQFMXLBXJDAGW-ZETCQYMHSA-N
XLogP2.48
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.11
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromophenoxy)-N-propan-2-ylpropan-1-amine
CID 62454236
1-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-[2-(4-bromophenoxy)propyl]urea
CID 166331509
1-[2-(4-bromophenoxy)propylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122004339
4-[2-(4-bromophenoxy)propanoylamino]-3-methylbutanoic acid
CID 81063444
2-amino-N-[2-(4-methylphenoxy)propyl]-2-(4-methylphenyl)acetamide
CID 120667389
2-[4-(4-bromophenoxy)phenoxy]propan-1-ol
CID 21408033
4-[2-(4-bromophenoxy)propanoylamino]-3-methoxybutanoic acid
CID 103152776
ethyl 2-(4-bromophenoxy)-3-methylbutanoate
CID 53269458
2-(4-bromophenoxy)-N-(3,3-difluoro-2-hydroxypropyl)propanamide
CID 103769752
2-(4-bromophenoxy)-N-(2-hydroxyethyl)-3-methylbutanamide
CID 78893181
(2S)-2-(4-bromophenoxy)butanoic acid
CID 7832525
2-(4-bromophenoxy)-N-[3-(methylamino)propyl]propanamide
CID 119433897

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4-bromophenoxy)propyl]carbamic acid?
The IUPAC name of [(2S)-2-(4-bromophenoxy)propyl]carbamic acid (CID 68731194) is [(2S)-2-(4-bromophenoxy)propyl]carbamic acid.
What is the SMILES notation for [(2S)-2-(4-bromophenoxy)propyl]carbamic acid?
The canonical SMILES for [(2S)-2-(4-bromophenoxy)propyl]carbamic acid is C[C@@H](CNC(=O)O)Oc1ccc(Br)cc1.
What is the InChIKey of [(2S)-2-(4-bromophenoxy)propyl]carbamic acid?
The InChIKey is AQQFMXLBXJDAGW-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H12BrNO3/c1-7(6-12-10(13)14)15-9-4-2-8(11)3-5-9/h2-5,7,12H,6H2,1H3,(H,13,14)/t7-/m0/s1.
What are the key properties of [(2S)-2-(4-bromophenoxy)propyl]carbamic acid?
[(2S)-2-(4-bromophenoxy)propyl]carbamic acid has a molecular weight of 274.11 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4-bromophenoxy)propyl]carbamic acid is sourced from PubChem (CID 68731194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).