(2R,3S)-3-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carboxylic acid

C15H18BrNO4 — CID 134963319

IUPAC(2R,3S)-3-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](c2ccc(Br)cc2)[C@@H]1C(=O)O
InChIInChI=1S/C15H18BrNO4/c1-15(2,3)21-14(20)17-8-11(12(17)13(18)19)9-4-6-10(16)7-5-9/h4-7,11-12H,8H2,1-3H3,(H,18,19)/t11-,12-/m1/s1
InChIKeySUOIBBQVYIUHGB-VXGBXAGGSA-N
MW356.22 g/mol
LogP3.24
Rot. Bonds2

About (2R,3S)-3-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carboxylic acid

(2R,3S)-3-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carboxylic acid (PubChem CID 134963319) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is (2R,3S)-3-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-3-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carboxylic acid
PubChem CID134963319
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name(2R,3S)-3-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](c2ccc(Br)cc2)[C@@H]1C(=O)O
InChIInChI=1S/C15H18BrNO4/c1-15(2,3)21-14(20)17-8-11(12(17)13(18)19)9-4-6-10(16)7-5-9/h4-7,11-12H,8H2,1-3H3,(H,18,19)/t11-,12-/m1/s1
InChIKeySUOIBBQVYIUHGB-VXGBXAGGSA-N
XLogP3.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carboxylic acid?
The IUPAC name of (2R,3S)-3-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carboxylic acid (CID 134963319) is (2R,3S)-3-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-3-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carboxylic acid?
The canonical SMILES for (2R,3S)-3-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](c2ccc(Br)cc2)[C@@H]1C(=O)O.
What is the InChIKey of (2R,3S)-3-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carboxylic acid?
The InChIKey is SUOIBBQVYIUHGB-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H18BrNO4/c1-15(2,3)21-14(20)17-8-11(12(17)13(18)19)9-4-6-10(16)7-5-9/h4-7,11-12H,8H2,1-3H3,(H,18,19)/t11-,12-/m1/s1.
What are the key properties of (2R,3S)-3-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carboxylic acid?
(2R,3S)-3-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carboxylic acid has a molecular weight of 356.22 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 134963319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).