methyl (3R,5R)-3-benzyl-5-methoxy-1,2-oxazolidine-5-carboxylate

C13H17NO4 — CID 11543346

IUPACmethyl (3R,5R)-3-benzyl-5-methoxy-1,2-oxazolidine-5-carboxylate
SMILESCOC(=O)[C@@]1(OC)C[C@@H](Cc2ccccc2)NO1
InChIInChI=1S/C13H17NO4/c1-16-12(15)13(17-2)9-11(14-18-13)8-10-6-4-3-5-7-10/h3-7,11,14H,8-9H2,1-2H3/t11-,13-/m1/s1
InChIKeyCEDOILMBNQLUSD-DGCLKSJQSA-N
MW251.28 g/mol
LogP1.04
Rot. Bonds4

About methyl (3R,5R)-3-benzyl-5-methoxy-1,2-oxazolidine-5-carboxylate

methyl (3R,5R)-3-benzyl-5-methoxy-1,2-oxazolidine-5-carboxylate (PubChem CID 11543346) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl (3R,5R)-3-benzyl-5-methoxy-1,2-oxazolidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5R)-3-benzyl-5-methoxy-1,2-oxazolidine-5-carboxylate
PubChem CID11543346
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl (3R,5R)-3-benzyl-5-methoxy-1,2-oxazolidine-5-carboxylate
SMILESCOC(=O)[C@@]1(OC)C[C@@H](Cc2ccccc2)NO1
InChIInChI=1S/C13H17NO4/c1-16-12(15)13(17-2)9-11(14-18-13)8-10-6-4-3-5-7-10/h3-7,11,14H,8-9H2,1-2H3/t11-,13-/m1/s1
InChIKeyCEDOILMBNQLUSD-DGCLKSJQSA-N
XLogP1.04
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(2-fluorophenyl)-4,6,13-trioxa-3-azadispiro[4.1.57.25]tetradecan-14-one
CID 118336892
2-(2-Fluorophenyl)-4,6,13-trioxa-3-azadispiro[4.1.57.25]tetradecan-14-one
CID 123720781
beta3h-Phe-isoxazolidine hydrochloride
CID 76903488
(2R,5R)-2-(2-fluorophenyl)-4,6,13-trioxa-3-azoniadispiro[4.1.57.25]tetradecan-14-one chloride
CID 76903492
N-methoxy-3-phenyl-5-carbomethoxyisoxazolidine
CID 129806750
Methyl 5-hydroxy-3-phenyl-1,2-oxazolidine-5-carboxylate
CID 139083678
methyl (4S,5S)-2,2-dioxo-4-(2-phenylethyl)oxathiazolidine-5-carboxylate
CID 166439551
propan-2-yl (4S,5S)-2,2-dioxo-4-(2-phenylethyl)oxathiazolidine-5-carboxylate
CID 166439552
(2R,5R)-2-(2-fluorophenyl)-4,6,13-trioxa-3-azadispiro[4.1.57.25]tetradecan-14-one
CID 76903505
dimethyl (3R,4S,5R)-3-phenyl-1,2-oxazolidine-4,5-dicarboxylate
CID 11369103
Methyl 3-phenyl-1,2-oxazolidine-5-carboxylate
CID 11074579
Methyl 4-amino-5-phenylpentanoate
CID 12190468

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5R)-3-benzyl-5-methoxy-1,2-oxazolidine-5-carboxylate?
The IUPAC name of methyl (3R,5R)-3-benzyl-5-methoxy-1,2-oxazolidine-5-carboxylate (CID 11543346) is methyl (3R,5R)-3-benzyl-5-methoxy-1,2-oxazolidine-5-carboxylate.
What is the SMILES notation for methyl (3R,5R)-3-benzyl-5-methoxy-1,2-oxazolidine-5-carboxylate?
The canonical SMILES for methyl (3R,5R)-3-benzyl-5-methoxy-1,2-oxazolidine-5-carboxylate is COC(=O)[C@@]1(OC)C[C@@H](Cc2ccccc2)NO1.
What is the InChIKey of methyl (3R,5R)-3-benzyl-5-methoxy-1,2-oxazolidine-5-carboxylate?
The InChIKey is CEDOILMBNQLUSD-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H17NO4/c1-16-12(15)13(17-2)9-11(14-18-13)8-10-6-4-3-5-7-10/h3-7,11,14H,8-9H2,1-2H3/t11-,13-/m1/s1.
What are the key properties of methyl (3R,5R)-3-benzyl-5-methoxy-1,2-oxazolidine-5-carboxylate?
methyl (3R,5R)-3-benzyl-5-methoxy-1,2-oxazolidine-5-carboxylate has a molecular weight of 251.28 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5R)-3-benzyl-5-methoxy-1,2-oxazolidine-5-carboxylate is sourced from PubChem (CID 11543346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).