methyl (3R,4S,5S)-2-benzyl-3-(furan-2-yl)-5-[(R)-hydroxy(methoxy)methyl]-1,2-oxazolidine-4-carboxylate

C18H21NO6 — CID 162861927

IUPACmethyl (3R,4S,5S)-2-benzyl-3-(furan-2-yl)-5-[(R)-hydroxy(methoxy)methyl]-1,2-oxazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]([C@H](O)OC)ON(Cc2ccccc2)[C@H]1c1ccco1
InChIInChI=1S/C18H21NO6/c1-22-17(20)14-15(13-9-6-10-24-13)19(25-16(14)18(21)23-2)11-12-7-4-3-5-8-12/h3-10,14-16,18,21H,11H2,1-2H3/t14-,15-,16-,18+/m0/s1
InChIKeyRNUIIBQFSACBLH-NBOOPKSLSA-N
MW347.37 g/mol
LogP1.89
Rot. Bonds6

About methyl (3R,4S,5S)-2-benzyl-3-(furan-2-yl)-5-[(R)-hydroxy(methoxy)methyl]-1,2-oxazolidine-4-carboxylate

methyl (3R,4S,5S)-2-benzyl-3-(furan-2-yl)-5-[(R)-hydroxy(methoxy)methyl]-1,2-oxazolidine-4-carboxylate (PubChem CID 162861927) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is methyl (3R,4S,5S)-2-benzyl-3-(furan-2-yl)-5-[(R)-hydroxy(methoxy)methyl]-1,2-oxazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S,5S)-2-benzyl-3-(furan-2-yl)-5-[(R)-hydroxy(methoxy)methyl]-1,2-oxazolidine-4-carboxylate
PubChem CID162861927
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Namemethyl (3R,4S,5S)-2-benzyl-3-(furan-2-yl)-5-[(R)-hydroxy(methoxy)methyl]-1,2-oxazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]([C@H](O)OC)ON(Cc2ccccc2)[C@H]1c1ccco1
InChIInChI=1S/C18H21NO6/c1-22-17(20)14-15(13-9-6-10-24-13)19(25-16(14)18(21)23-2)11-12-7-4-3-5-8-12/h3-10,14-16,18,21H,11H2,1-2H3/t14-,15-,16-,18+/m0/s1
InChIKeyRNUIIBQFSACBLH-NBOOPKSLSA-N
XLogP1.89
TPSA81.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S,5S)-2-benzyl-3-(furan-2-yl)-5-[(R)-hydroxy(methoxy)methyl]-1,2-oxazolidine-4-carboxylate?
The IUPAC name of methyl (3R,4S,5S)-2-benzyl-3-(furan-2-yl)-5-[(R)-hydroxy(methoxy)methyl]-1,2-oxazolidine-4-carboxylate (CID 162861927) is methyl (3R,4S,5S)-2-benzyl-3-(furan-2-yl)-5-[(R)-hydroxy(methoxy)methyl]-1,2-oxazolidine-4-carboxylate.
What is the SMILES notation for methyl (3R,4S,5S)-2-benzyl-3-(furan-2-yl)-5-[(R)-hydroxy(methoxy)methyl]-1,2-oxazolidine-4-carboxylate?
The canonical SMILES for methyl (3R,4S,5S)-2-benzyl-3-(furan-2-yl)-5-[(R)-hydroxy(methoxy)methyl]-1,2-oxazolidine-4-carboxylate is COC(=O)[C@@H]1[C@@H]([C@H](O)OC)ON(Cc2ccccc2)[C@H]1c1ccco1.
What is the InChIKey of methyl (3R,4S,5S)-2-benzyl-3-(furan-2-yl)-5-[(R)-hydroxy(methoxy)methyl]-1,2-oxazolidine-4-carboxylate?
The InChIKey is RNUIIBQFSACBLH-NBOOPKSLSA-N. The full InChI is InChI=1S/C18H21NO6/c1-22-17(20)14-15(13-9-6-10-24-13)19(25-16(14)18(21)23-2)11-12-7-4-3-5-8-12/h3-10,14-16,18,21H,11H2,1-2H3/t14-,15-,16-,18+/m0/s1.
What are the key properties of methyl (3R,4S,5S)-2-benzyl-3-(furan-2-yl)-5-[(R)-hydroxy(methoxy)methyl]-1,2-oxazolidine-4-carboxylate?
methyl (3R,4S,5S)-2-benzyl-3-(furan-2-yl)-5-[(R)-hydroxy(methoxy)methyl]-1,2-oxazolidine-4-carboxylate has a molecular weight of 347.37 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S,5S)-2-benzyl-3-(furan-2-yl)-5-[(R)-hydroxy(methoxy)methyl]-1,2-oxazolidine-4-carboxylate is sourced from PubChem (CID 162861927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).