(2S,3S)-3-(4-bromophenyl)-1-prop-2-enoylazetidine-2-carboxylic acid

C13H12BrNO3 — CID 166000551

IUPAC(2S,3S)-3-(4-bromophenyl)-1-prop-2-enoylazetidine-2-carboxylic acid
SMILESC=CC(=O)N1C[C@H](c2ccc(Br)cc2)[C@H]1C(=O)O
InChIInChI=1S/C13H12BrNO3/c1-2-11(16)15-7-10(12(15)13(17)18)8-3-5-9(14)6-4-8/h2-6,10,12H,1,7H2,(H,17,18)/t10-,12+/m1/s1
InChIKeyNWZUVQMTDZLELN-PWSUYJOCSA-N
MW310.15 g/mol
LogP2.01
Rot. Bonds3

About (2S,3S)-3-(4-bromophenyl)-1-prop-2-enoylazetidine-2-carboxylic acid

(2S,3S)-3-(4-bromophenyl)-1-prop-2-enoylazetidine-2-carboxylic acid (PubChem CID 166000551) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is (2S,3S)-3-(4-bromophenyl)-1-prop-2-enoylazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-(4-bromophenyl)-1-prop-2-enoylazetidine-2-carboxylic acid
PubChem CID166000551
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name(2S,3S)-3-(4-bromophenyl)-1-prop-2-enoylazetidine-2-carboxylic acid
SMILESC=CC(=O)N1C[C@H](c2ccc(Br)cc2)[C@H]1C(=O)O
InChIInChI=1S/C13H12BrNO3/c1-2-11(16)15-7-10(12(15)13(17)18)8-3-5-9(14)6-4-8/h2-6,10,12H,1,7H2,(H,17,18)/t10-,12+/m1/s1
InChIKeyNWZUVQMTDZLELN-PWSUYJOCSA-N
XLogP2.01
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(4-bromophenyl)-1-prop-2-enoylazetidine-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-(4-bromophenyl)-1-prop-2-enoylazetidine-2-carboxylic acid (CID 166000551) is (2S,3S)-3-(4-bromophenyl)-1-prop-2-enoylazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-(4-bromophenyl)-1-prop-2-enoylazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-(4-bromophenyl)-1-prop-2-enoylazetidine-2-carboxylic acid is C=CC(=O)N1C[C@H](c2ccc(Br)cc2)[C@H]1C(=O)O.
What is the InChIKey of (2S,3S)-3-(4-bromophenyl)-1-prop-2-enoylazetidine-2-carboxylic acid?
The InChIKey is NWZUVQMTDZLELN-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H12BrNO3/c1-2-11(16)15-7-10(12(15)13(17)18)8-3-5-9(14)6-4-8/h2-6,10,12H,1,7H2,(H,17,18)/t10-,12+/m1/s1.
What are the key properties of (2S,3S)-3-(4-bromophenyl)-1-prop-2-enoylazetidine-2-carboxylic acid?
(2S,3S)-3-(4-bromophenyl)-1-prop-2-enoylazetidine-2-carboxylic acid has a molecular weight of 310.15 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(4-bromophenyl)-1-prop-2-enoylazetidine-2-carboxylic acid is sourced from PubChem (CID 166000551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).