(2R,4R)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylate

C13H14NO4- — CID 71445283

IUPAC(2R,4R)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylate
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)/p-1/t10-,11-/m1/s1
InChIKeyZYWZBHCOKRPDCC-GHMZBOCLSA-M
MW248.26 g/mol
LogP-0.45
Rot. Bonds4

About (2R,4R)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylate

(2R,4R)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylate (PubChem CID 71445283) has the molecular formula C13H14NO4- and a molecular weight of 248.26 g/mol. Its IUPAC name is (2R,4R)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylate.

Molecular Properties

Compound Name(2R,4R)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylate
PubChem CID71445283
Molecular FormulaC13H14NO4-
Molecular Weight248.26 g/mol
Exact Mass248.09
IUPAC Name(2R,4R)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylate
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)/p-1/t10-,11-/m1/s1
InChIKeyZYWZBHCOKRPDCC-GHMZBOCLSA-M
XLogP-0.45
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
CID 69447000
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 (2R,4R)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylate?
The IUPAC name of (2R,4R)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylate (CID 71445283) is (2R,4R)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylate.
What is the SMILES notation for (2R,4R)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylate?
The canonical SMILES for (2R,4R)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylate is COC(=O)[C@H]1C[C@H](C(=O)[O-])N1Cc1ccccc1.
What is the InChIKey of (2R,4R)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylate?
The InChIKey is ZYWZBHCOKRPDCC-GHMZBOCLSA-M. 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)/p-1/t10-,11-/m1/s1.
What are the key properties of (2R,4R)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylate?
(2R,4R)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylate has a molecular weight of 248.26 g/mol, XLogP of -0.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylate is sourced from PubChem (CID 71445283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).