4-[(3-bromophenyl)carbamoyloxy]butanoic acid

C11H12BrNO4 — CID 154612010

IUPAC4-[(3-bromophenyl)carbamoyloxy]butanoic acid
SMILESO=C(O)CCCOC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C11H12BrNO4/c12-8-3-1-4-9(7-8)13-11(16)17-6-2-5-10(14)15/h1,3-4,7H,2,5-6H2,(H,13,16)(H,14,15)
InChIKeyYLTONFKDMBDALD-UHFFFAOYSA-N
MW302.12 g/mol
LogP2.86
Rot. Bonds5

About 4-[(3-bromophenyl)carbamoyloxy]butanoic acid

4-[(3-bromophenyl)carbamoyloxy]butanoic acid (PubChem CID 154612010) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is 4-[(3-bromophenyl)carbamoyloxy]butanoic acid.

Molecular Properties

Compound Name4-[(3-bromophenyl)carbamoyloxy]butanoic acid
PubChem CID154612010
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Name4-[(3-bromophenyl)carbamoyloxy]butanoic acid
SMILESO=C(O)CCCOC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C11H12BrNO4/c12-8-3-1-4-9(7-8)13-11(16)17-6-2-5-10(14)15/h1,3-4,7H,2,5-6H2,(H,13,16)(H,14,15)
InChIKeyYLTONFKDMBDALD-UHFFFAOYSA-N
XLogP2.86
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propyl N-(3-bromophenyl)carbamate
CID 19165876
4-amino-5-(3-bromoanilino)-5-oxopentanoic acid
CID 64895596
3-(butoxycarbonylamino)benzoic acid
CID 70253445
4-[(3-bromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 28746367
2-[(3-methylphenyl)carbamoyloxy]ethyl N-(3-methylphenyl)carbamate
CID 176596945
(2R)-2-[(3-bromophenyl)carbamoylamino]hexanedioic acid
CID 107838137
2-[3-(butoxycarbonylamino)phenyl]acetic acid
CID 70264268
N'-(3-bromophenyl)-N-phenylpropanediamide
CID 108952873
N-[(3-bromophenyl)carbamothioyl]-4-phenoxybutanamide
CID 19188395
7-amino-N-(3-bromophenyl)heptanamide;hydrochloride
CID 119670373
4-chlorobutyl N-(3-chlorophenyl)carbamate
CID 112683015
3-chloropropyl N-(3-fluorophenyl)carbamate
CID 103970573

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)carbamoyloxy]butanoic acid?
The IUPAC name of 4-[(3-bromophenyl)carbamoyloxy]butanoic acid (CID 154612010) is 4-[(3-bromophenyl)carbamoyloxy]butanoic acid.
What is the SMILES notation for 4-[(3-bromophenyl)carbamoyloxy]butanoic acid?
The canonical SMILES for 4-[(3-bromophenyl)carbamoyloxy]butanoic acid is O=C(O)CCCOC(=O)Nc1cccc(Br)c1.
What is the InChIKey of 4-[(3-bromophenyl)carbamoyloxy]butanoic acid?
The InChIKey is YLTONFKDMBDALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4/c12-8-3-1-4-9(7-8)13-11(16)17-6-2-5-10(14)15/h1,3-4,7H,2,5-6H2,(H,13,16)(H,14,15).
What are the key properties of 4-[(3-bromophenyl)carbamoyloxy]butanoic acid?
4-[(3-bromophenyl)carbamoyloxy]butanoic acid has a molecular weight of 302.12 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)carbamoyloxy]butanoic acid is sourced from PubChem (CID 154612010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).