(3R)-3-[(3-bromophenyl)methyl]-1-carbamoyl-4-oxoazetidine-2-carboxylic acid

C12H11BrN2O4 — CID 144899661

IUPAC(3R)-3-[(3-bromophenyl)methyl]-1-carbamoyl-4-oxoazetidine-2-carboxylic acid
SMILESNC(=O)N1C(=O)[C@H](Cc2cccc(Br)c2)C1C(=O)O
InChIInChI=1S/C12H11BrN2O4/c13-7-3-1-2-6(4-7)5-8-9(11(17)18)15(10(8)16)12(14)19/h1-4,8-9H,5H2,(H2,14,19)(H,17,18)/t8-,9?/m1/s1
InChIKeyAHXUFKRLBHWZMO-VEDVMXKPSA-N
MW327.13 g/mol
LogP0.98
Rot. Bonds3

About (3R)-3-[(3-bromophenyl)methyl]-1-carbamoyl-4-oxoazetidine-2-carboxylic acid

(3R)-3-[(3-bromophenyl)methyl]-1-carbamoyl-4-oxoazetidine-2-carboxylic acid (PubChem CID 144899661) has the molecular formula C12H11BrN2O4 and a molecular weight of 327.13 g/mol. Its IUPAC name is (3R)-3-[(3-bromophenyl)methyl]-1-carbamoyl-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[(3-bromophenyl)methyl]-1-carbamoyl-4-oxoazetidine-2-carboxylic acid
PubChem CID144899661
Molecular FormulaC12H11BrN2O4
Molecular Weight327.13 g/mol
Exact Mass325.99
IUPAC Name(3R)-3-[(3-bromophenyl)methyl]-1-carbamoyl-4-oxoazetidine-2-carboxylic acid
SMILESNC(=O)N1C(=O)[C@H](Cc2cccc(Br)c2)C1C(=O)O
InChIInChI=1S/C12H11BrN2O4/c13-7-3-1-2-6(4-7)5-8-9(11(17)18)15(10(8)16)12(14)19/h1-4,8-9H,5H2,(H2,14,19)(H,17,18)/t8-,9?/m1/s1
InChIKeyAHXUFKRLBHWZMO-VEDVMXKPSA-N
XLogP0.98
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.13
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-3-[(3-bromophenyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid
CID 118299769
2-(3-bromophenyl)acetamide
CID 11736027
3-(3-bromophenyl)propanamide
CID 20823841
2-[(3-bromophenyl)methylsulfonyl]acetic acid
CID 24709843
(4R,5S)-3-[(3-bromophenyl)methyl]-2-oxo-5-propyl-1,3-oxazolidine-4-carboxylic acid
CID 139935264
3-[(3-bromophenyl)methyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115009633
(3S,5R)-3-[(3-bromophenyl)methyl]-2-hydroxy-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
CID 156766662
1-[2-(3-bromophenyl)ethyl]piperidine-4-carboxylic acid
CID 95404985
2-bromo-3-(3-bromophenyl)propanamide
CID 104512986
(2S)-2-(aminomethyl)-3-(3-bromophenyl)propanoic acid
CID 11962264
dimethyl (2S,4R)-4-[(3-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 11046876
1-[(3-bromophenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781965

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3-bromophenyl)methyl]-1-carbamoyl-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (3R)-3-[(3-bromophenyl)methyl]-1-carbamoyl-4-oxoazetidine-2-carboxylic acid (CID 144899661) is (3R)-3-[(3-bromophenyl)methyl]-1-carbamoyl-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (3R)-3-[(3-bromophenyl)methyl]-1-carbamoyl-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (3R)-3-[(3-bromophenyl)methyl]-1-carbamoyl-4-oxoazetidine-2-carboxylic acid is NC(=O)N1C(=O)[C@H](Cc2cccc(Br)c2)C1C(=O)O.
What is the InChIKey of (3R)-3-[(3-bromophenyl)methyl]-1-carbamoyl-4-oxoazetidine-2-carboxylic acid?
The InChIKey is AHXUFKRLBHWZMO-VEDVMXKPSA-N. The full InChI is InChI=1S/C12H11BrN2O4/c13-7-3-1-2-6(4-7)5-8-9(11(17)18)15(10(8)16)12(14)19/h1-4,8-9H,5H2,(H2,14,19)(H,17,18)/t8-,9?/m1/s1.
What are the key properties of (3R)-3-[(3-bromophenyl)methyl]-1-carbamoyl-4-oxoazetidine-2-carboxylic acid?
(3R)-3-[(3-bromophenyl)methyl]-1-carbamoyl-4-oxoazetidine-2-carboxylic acid has a molecular weight of 327.13 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3-bromophenyl)methyl]-1-carbamoyl-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 144899661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).