(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid

C13H15NO4 — CID 69447000

IUPAC(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)O)N1Cc1ccccc1
InChIInChI=1S/C13H15NO4/c1-18-13(17)11-7-10(12(15)16)14(11)8-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3,(H,15,16)/t10-,11+/m1/s1
InChIKeyZYWZBHCOKRPDCC-MNOVXSKESA-N
MW249.27 g/mol
LogP0.89
Rot. Bonds4

About (2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid

(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid (PubChem CID 69447000) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
PubChem CID69447000
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)O)N1Cc1ccccc1
InChIInChI=1S/C13H15NO4/c1-18-13(17)11-7-10(12(15)16)14(11)8-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3,(H,15,16)/t10-,11+/m1/s1
InChIKeyZYWZBHCOKRPDCC-MNOVXSKESA-N
XLogP0.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
(2R,4R)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylate
CID 71445283
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
dibenzyl 1-benzylazetidine-2,4-dicarboxylate
CID 14654391
methyl (2R,5S)-1-benzyl-5-carbamoylpyrrolidine-2-carboxylate
CID 57408622
(2S)-1-benzylpyrrolidine-2,5-dicarboxylic acid
CID 175511692
methyl (1S,3R,5S)-2-benzyl-7-oxo-6-oxa-2-azabicyclo[3.2.1]octane-3-carboxylate
CID 139045002
2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654390
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 129394412
1-benzylpiperidine-2,6-dicarboxylic acid;hydrochloride
CID 67045968
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid?
The IUPAC name of (2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid (CID 69447000) is (2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid.
What is the SMILES notation for (2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid?
The canonical SMILES for (2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid is COC(=O)[C@@H]1C[C@H](C(=O)O)N1Cc1ccccc1.
What is the InChIKey of (2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid?
The InChIKey is ZYWZBHCOKRPDCC-MNOVXSKESA-N. The full InChI is InChI=1S/C13H15NO4/c1-18-13(17)11-7-10(12(15)16)14(11)8-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3,(H,15,16)/t10-,11+/m1/s1.
What are the key properties of (2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid?
(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid is sourced from PubChem (CID 69447000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).