methyl (3R,4S)-2-benzyl-3-thiophen-2-yl-1,2-oxazolidine-4-carboxylate

C16H17NO3S — CID 15441051

IUPACmethyl (3R,4S)-2-benzyl-3-thiophen-2-yl-1,2-oxazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1CON(Cc2ccccc2)[C@H]1c1cccs1
InChIInChI=1S/C16H17NO3S/c1-19-16(18)13-11-20-17(10-12-6-3-2-4-7-12)15(13)14-8-5-9-21-14/h2-9,13,15H,10-11H2,1H3/t13-,15-/m1/s1
InChIKeyDEZBQGKCSXQOQL-UKRRQHHQSA-N
MW303.38 g/mol
LogP3.03
Rot. Bonds4

About methyl (3R,4S)-2-benzyl-3-thiophen-2-yl-1,2-oxazolidine-4-carboxylate

methyl (3R,4S)-2-benzyl-3-thiophen-2-yl-1,2-oxazolidine-4-carboxylate (PubChem CID 15441051) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is methyl (3R,4S)-2-benzyl-3-thiophen-2-yl-1,2-oxazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-2-benzyl-3-thiophen-2-yl-1,2-oxazolidine-4-carboxylate
PubChem CID15441051
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Namemethyl (3R,4S)-2-benzyl-3-thiophen-2-yl-1,2-oxazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1CON(Cc2ccccc2)[C@H]1c1cccs1
InChIInChI=1S/C16H17NO3S/c1-19-16(18)13-11-20-17(10-12-6-3-2-4-7-12)15(13)14-8-5-9-21-14/h2-9,13,15H,10-11H2,1H3/t13-,15-/m1/s1
InChIKeyDEZBQGKCSXQOQL-UKRRQHHQSA-N
XLogP3.03
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-2-benzyl-3-thiophen-2-yl-1,2-oxazolidine-4-carboxylate?
The IUPAC name of methyl (3R,4S)-2-benzyl-3-thiophen-2-yl-1,2-oxazolidine-4-carboxylate (CID 15441051) is methyl (3R,4S)-2-benzyl-3-thiophen-2-yl-1,2-oxazolidine-4-carboxylate.
What is the SMILES notation for methyl (3R,4S)-2-benzyl-3-thiophen-2-yl-1,2-oxazolidine-4-carboxylate?
The canonical SMILES for methyl (3R,4S)-2-benzyl-3-thiophen-2-yl-1,2-oxazolidine-4-carboxylate is COC(=O)[C@@H]1CON(Cc2ccccc2)[C@H]1c1cccs1.
What is the InChIKey of methyl (3R,4S)-2-benzyl-3-thiophen-2-yl-1,2-oxazolidine-4-carboxylate?
The InChIKey is DEZBQGKCSXQOQL-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-19-16(18)13-11-20-17(10-12-6-3-2-4-7-12)15(13)14-8-5-9-21-14/h2-9,13,15H,10-11H2,1H3/t13-,15-/m1/s1.
What are the key properties of methyl (3R,4S)-2-benzyl-3-thiophen-2-yl-1,2-oxazolidine-4-carboxylate?
methyl (3R,4S)-2-benzyl-3-thiophen-2-yl-1,2-oxazolidine-4-carboxylate has a molecular weight of 303.38 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-2-benzyl-3-thiophen-2-yl-1,2-oxazolidine-4-carboxylate is sourced from PubChem (CID 15441051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).