methyl (4S,5R)-4-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)-1,3-oxazolidine-5-carboxylate

C20H20N2O6 — CID 101166780

IUPACmethyl (4S,5R)-4-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)-1,3-oxazolidine-5-carboxylate
SMILESCOC(=O)[C@@H]1OC(=O)N(NC(=O)OCc2ccccc2)[C@H]1Cc1ccccc1
InChIInChI=1S/C20H20N2O6/c1-26-18(23)17-16(12-14-8-4-2-5-9-14)22(20(25)28-17)21-19(24)27-13-15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3,(H,21,24)/t16-,17+/m0/s1
InChIKeyXKBWOORSJREHFQ-DLBZAZTESA-N
MW384.39 g/mol
LogP2.43
Rot. Bonds6

About methyl (4S,5R)-4-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)-1,3-oxazolidine-5-carboxylate

methyl (4S,5R)-4-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)-1,3-oxazolidine-5-carboxylate (PubChem CID 101166780) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is methyl (4S,5R)-4-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)-1,3-oxazolidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-4-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)-1,3-oxazolidine-5-carboxylate
PubChem CID101166780
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Namemethyl (4S,5R)-4-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)-1,3-oxazolidine-5-carboxylate
SMILESCOC(=O)[C@@H]1OC(=O)N(NC(=O)OCc2ccccc2)[C@H]1Cc1ccccc1
InChIInChI=1S/C20H20N2O6/c1-26-18(23)17-16(12-14-8-4-2-5-9-14)22(20(25)28-17)21-19(24)27-13-15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3,(H,21,24)/t16-,17+/m0/s1
InChIKeyXKBWOORSJREHFQ-DLBZAZTESA-N
XLogP2.43
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl 4-oxo-1-(phenylmethoxycarbonylamino)azetidine-2-carboxylate
CID 70468234
benzyl N-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]carbamate
CID 11346476
benzyl (5S)-3-methyl-2-oxo-1,3-oxazolidine-5-carboxylate
CID 14443169
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
methyl 2,5-dimethyl-6-oxo-4-(phenylmethoxycarbonylamino)oxane-3-carboxylate
CID 14055711
benzyl 4-benzyl-5-hydroxy-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 142626217
4-O-benzyl 3-O-ethyl 5-methyl-2-oxo-1,3-oxazolidine-3,4-dicarboxylate
CID 18352599
benzyl N-(3,3-dimethoxy-4-methylpyrrolidin-1-yl)carbamate
CID 57034253
benzyl N-(3-methyl-2-oxopyrrolidin-1-yl)carbamate
CID 142686374
argon;benzyl N-methylcarbamate;(5R)-5-(hydroxymethyl)-3-methyl-1,3-oxazolidin-2-one;methane
CID 160884914
2-O-benzyl 3-O-methyl (2R,5R)-5-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 163782076
2-methoxycarbonyl-4-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
CID 21289885

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-4-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)-1,3-oxazolidine-5-carboxylate?
The IUPAC name of methyl (4S,5R)-4-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)-1,3-oxazolidine-5-carboxylate (CID 101166780) is methyl (4S,5R)-4-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)-1,3-oxazolidine-5-carboxylate.
What is the SMILES notation for methyl (4S,5R)-4-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)-1,3-oxazolidine-5-carboxylate?
The canonical SMILES for methyl (4S,5R)-4-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)-1,3-oxazolidine-5-carboxylate is COC(=O)[C@@H]1OC(=O)N(NC(=O)OCc2ccccc2)[C@H]1Cc1ccccc1.
What is the InChIKey of methyl (4S,5R)-4-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)-1,3-oxazolidine-5-carboxylate?
The InChIKey is XKBWOORSJREHFQ-DLBZAZTESA-N. The full InChI is InChI=1S/C20H20N2O6/c1-26-18(23)17-16(12-14-8-4-2-5-9-14)22(20(25)28-17)21-19(24)27-13-15-10-6-3-7-11-15/h2-11,16-17H,12-13H2,1H3,(H,21,24)/t16-,17+/m0/s1.
What are the key properties of methyl (4S,5R)-4-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)-1,3-oxazolidine-5-carboxylate?
methyl (4S,5R)-4-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)-1,3-oxazolidine-5-carboxylate has a molecular weight of 384.39 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-4-benzyl-2-oxo-3-(phenylmethoxycarbonylamino)-1,3-oxazolidine-5-carboxylate is sourced from PubChem (CID 101166780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).