1-[(2-bromo-4-fluorophenyl)carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C16H18BrFN2O4 — CID 69276489

IUPAC1-[(2-bromo-4-fluorophenyl)carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(Nc1ccc(F)cc1Br)OCC12CCCC(CC1)N2C(=O)O
InChIInChI=1S/C16H18BrFN2O4/c17-12-8-10(18)3-4-13(12)19-14(21)24-9-16-6-1-2-11(5-7-16)20(16)15(22)23/h3-4,8,11H,1-2,5-7,9H2,(H,19,21)(H,22,23)
InChIKeyLPVBYJUTIJWAGQ-UHFFFAOYSA-N
MW401.23 g/mol
LogP4.20
Rot. Bonds3

About 1-[(2-bromo-4-fluorophenyl)carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

1-[(2-bromo-4-fluorophenyl)carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 69276489) has the molecular formula C16H18BrFN2O4 and a molecular weight of 401.23 g/mol. Its IUPAC name is 1-[(2-bromo-4-fluorophenyl)carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromo-4-fluorophenyl)carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID69276489
Molecular FormulaC16H18BrFN2O4
Molecular Weight401.23 g/mol
Exact Mass400.04
IUPAC Name1-[(2-bromo-4-fluorophenyl)carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(Nc1ccc(F)cc1Br)OCC12CCCC(CC1)N2C(=O)O
InChIInChI=1S/C16H18BrFN2O4/c17-12-8-10(18)3-4-13(12)19-14(21)24-9-16-6-1-2-11(5-7-16)20(16)15(22)23/h3-4,8,11H,1-2,5-7,9H2,(H,19,21)(H,22,23)
InChIKeyLPVBYJUTIJWAGQ-UHFFFAOYSA-N
XLogP4.20
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.23
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(2-bromo-4-fluorophenyl)carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 1-[(2-bromo-5-chlorophenyl)carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 90777564
1-[[2-(3-chlorophenyl)-4-phenylmethoxyphenyl]carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 69316171
1-[(2-bromo-4-fluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095716
5-(2-bromo-4-fluoroanilino)-5-oxopentanoic acid
CID 43529761
(2-bromo-4-fluorophenyl)urea
CID 28939155
N-(2-bromo-4-fluorophenyl)propanamide
CID 28938564
1-[[(2-bromo-4-fluorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312396
(2S)-N-(2-bromo-4-fluorophenyl)pyrrolidine-2-carboxamide
CID 28939511
4-[(2-bromo-4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 28939564
2-[(2-bromo-4-fluorophenyl)carbamoyl-cyclopropylamino]acetic acid
CID 54978668
(1R,4S)-N-(2-bromo-4-fluorophenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
CID 98086136
1-[(2-bromo-4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318584

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-fluorophenyl)carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 1-[(2-bromo-4-fluorophenyl)carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 69276489) is 1-[(2-bromo-4-fluorophenyl)carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 1-[(2-bromo-4-fluorophenyl)carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 1-[(2-bromo-4-fluorophenyl)carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is O=C(Nc1ccc(F)cc1Br)OCC12CCCC(CC1)N2C(=O)O.
What is the InChIKey of 1-[(2-bromo-4-fluorophenyl)carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is LPVBYJUTIJWAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2O4/c17-12-8-10(18)3-4-13(12)19-14(21)24-9-16-6-1-2-11(5-7-16)20(16)15(22)23/h3-4,8,11H,1-2,5-7,9H2,(H,19,21)(H,22,23).
What are the key properties of 1-[(2-bromo-4-fluorophenyl)carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
1-[(2-bromo-4-fluorophenyl)carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 401.23 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-fluorophenyl)carbamoyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 69276489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).