(2R,4S)-1-benzylazetidine-2,4-dicarboxylic acid

C12H13NO4 — CID 14654411

IUPAC(2R,4S)-1-benzylazetidine-2,4-dicarboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](C(=O)O)N1Cc1ccccc1
InChIInChI=1S/C12H13NO4/c14-11(15)9-6-10(12(16)17)13(9)7-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,14,15)(H,16,17)/t9-,10+
InChIKeyWQTWXFKDRIXPMZ-AOOOYVTPSA-N
MW235.24 g/mol
LogP0.80
Rot. Bonds4

About (2R,4S)-1-benzylazetidine-2,4-dicarboxylic acid

(2R,4S)-1-benzylazetidine-2,4-dicarboxylic acid (PubChem CID 14654411) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is (2R,4S)-1-benzylazetidine-2,4-dicarboxylic acid.

Molecular Properties

Compound Name(2R,4S)-1-benzylazetidine-2,4-dicarboxylic acid
PubChem CID14654411
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name(2R,4S)-1-benzylazetidine-2,4-dicarboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](C(=O)O)N1Cc1ccccc1
InChIInChI=1S/C12H13NO4/c14-11(15)9-6-10(12(16)17)13(9)7-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,14,15)(H,16,17)/t9-,10+
InChIKeyWQTWXFKDRIXPMZ-AOOOYVTPSA-N
XLogP0.80
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-benzylazetidine-2,4-dicarboxylic acid?
The IUPAC name of (2R,4S)-1-benzylazetidine-2,4-dicarboxylic acid (CID 14654411) is (2R,4S)-1-benzylazetidine-2,4-dicarboxylic acid.
What is the SMILES notation for (2R,4S)-1-benzylazetidine-2,4-dicarboxylic acid?
The canonical SMILES for (2R,4S)-1-benzylazetidine-2,4-dicarboxylic acid is O=C(O)[C@H]1C[C@@H](C(=O)O)N1Cc1ccccc1.
What is the InChIKey of (2R,4S)-1-benzylazetidine-2,4-dicarboxylic acid?
The InChIKey is WQTWXFKDRIXPMZ-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H13NO4/c14-11(15)9-6-10(12(16)17)13(9)7-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,14,15)(H,16,17)/t9-,10+.
What are the key properties of (2R,4S)-1-benzylazetidine-2,4-dicarboxylic acid?
(2R,4S)-1-benzylazetidine-2,4-dicarboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-benzylazetidine-2,4-dicarboxylic acid is sourced from PubChem (CID 14654411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).