methyl (2S,4S)-4-methoxy-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate

C15H18N2O7S — CID 100706107

IUPACmethyl (2S,4S)-4-methoxy-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC)CN1S(=O)(=O)c1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C15H18N2O7S/c1-16-11-7-10(4-5-13(11)24-15(16)19)25(20,21)17-8-9(22-2)6-12(17)14(18)23-3/h4-5,7,9,12H,6,8H2,1-3H3/t9-,12-/m0/s1
InChIKeyJAUIFQMHWIIKPC-CABZTGNLSA-N
MW370.38 g/mol
LogP0.08
Rot. Bonds4

About methyl (2S,4S)-4-methoxy-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate

methyl (2S,4S)-4-methoxy-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate (PubChem CID 100706107) has the molecular formula C15H18N2O7S and a molecular weight of 370.38 g/mol. Its IUPAC name is methyl (2S,4S)-4-methoxy-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-methoxy-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate
PubChem CID100706107
Molecular FormulaC15H18N2O7S
Molecular Weight370.38 g/mol
Exact Mass370.08
IUPAC Namemethyl (2S,4S)-4-methoxy-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC)CN1S(=O)(=O)c1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C15H18N2O7S/c1-16-11-7-10(4-5-13(11)24-15(16)19)25(20,21)17-8-9(22-2)6-12(17)14(18)23-3/h4-5,7,9,12H,6,8H2,1-3H3/t9-,12-/m0/s1
InChIKeyJAUIFQMHWIIKPC-CABZTGNLSA-N
XLogP0.08
TPSA108.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-methoxy-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-methoxy-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate (CID 100706107) is methyl (2S,4S)-4-methoxy-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-methoxy-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-methoxy-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](OC)CN1S(=O)(=O)c1ccc2oc(=O)n(C)c2c1.
What is the InChIKey of methyl (2S,4S)-4-methoxy-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate?
The InChIKey is JAUIFQMHWIIKPC-CABZTGNLSA-N. The full InChI is InChI=1S/C15H18N2O7S/c1-16-11-7-10(4-5-13(11)24-15(16)19)25(20,21)17-8-9(22-2)6-12(17)14(18)23-3/h4-5,7,9,12H,6,8H2,1-3H3/t9-,12-/m0/s1.
What are the key properties of methyl (2S,4S)-4-methoxy-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-methoxy-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate has a molecular weight of 370.38 g/mol, XLogP of 0.08, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-methoxy-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 100706107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).