dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate

C14H17NO4 — CID 14654381

IUPACdimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C(=O)OC)N1Cc1ccccc1
InChIInChI=1S/C14H17NO4/c1-18-13(16)11-8-12(14(17)19-2)15(11)9-10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3/t11-,12+
InChIKeyCOJVYCMOVXNWAM-TXEJJXNPSA-N
MW263.29 g/mol
LogP0.98
Rot. Bonds4

About dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate

dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate (PubChem CID 14654381) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
PubChem CID14654381
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Namedimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C(=O)OC)N1Cc1ccccc1
InChIInChI=1S/C14H17NO4/c1-18-13(16)11-8-12(14(17)19-2)15(11)9-10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3/t11-,12+
InChIKeyCOJVYCMOVXNWAM-TXEJJXNPSA-N
XLogP0.98
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
CID 69447000
(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
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
methyl (2S)-1-benzylazetidine-2-carboxylate
CID 12727480
methyl (2S,3S)-1-benzyl-3-ethylaziridine-2-carboxylate
CID 11148704
methyl (2R)-1-benzylazetidine-2-carboxylate
CID 10976617

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate?
The IUPAC name of dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate (CID 14654381) is dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate.
What is the SMILES notation for dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate?
The canonical SMILES for dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate is COC(=O)[C@H]1C[C@@H](C(=O)OC)N1Cc1ccccc1.
What is the InChIKey of dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate?
The InChIKey is COJVYCMOVXNWAM-TXEJJXNPSA-N. The full InChI is InChI=1S/C14H17NO4/c1-18-13(16)11-8-12(14(17)19-2)15(11)9-10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3/t11-,12+.
What are the key properties of dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate?
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate has a molecular weight of 263.29 g/mol, XLogP of 0.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate is sourced from PubChem (CID 14654381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).