methyl (3R,5R)-4-(4-chlorophenyl)sulfonyl-5-prop-2-enylmorpholine-3-carboxylate

C15H18ClNO5S — CID 59389136

IUPACmethyl (3R,5R)-4-(4-chlorophenyl)sulfonyl-5-prop-2-enylmorpholine-3-carboxylate
SMILESC=CC[C@@H]1COC[C@H](C(=O)OC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H18ClNO5S/c1-3-4-12-9-22-10-14(15(18)21-2)17(12)23(19,20)13-7-5-11(16)6-8-13/h3,5-8,12,14H,1,4,9-10H2,2H3/t12-,14-/m1/s1
InChIKeyYQUDDEHKDKNDLA-TZMCWYRMSA-N
MW359.83 g/mol
LogP1.85
Rot. Bonds5

About methyl (3R,5R)-4-(4-chlorophenyl)sulfonyl-5-prop-2-enylmorpholine-3-carboxylate

methyl (3R,5R)-4-(4-chlorophenyl)sulfonyl-5-prop-2-enylmorpholine-3-carboxylate (PubChem CID 59389136) has the molecular formula C15H18ClNO5S and a molecular weight of 359.83 g/mol. Its IUPAC name is methyl (3R,5R)-4-(4-chlorophenyl)sulfonyl-5-prop-2-enylmorpholine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5R)-4-(4-chlorophenyl)sulfonyl-5-prop-2-enylmorpholine-3-carboxylate
PubChem CID59389136
Molecular FormulaC15H18ClNO5S
Molecular Weight359.83 g/mol
Exact Mass359.06
IUPAC Namemethyl (3R,5R)-4-(4-chlorophenyl)sulfonyl-5-prop-2-enylmorpholine-3-carboxylate
SMILESC=CC[C@@H]1COC[C@H](C(=O)OC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H18ClNO5S/c1-3-4-12-9-22-10-14(15(18)21-2)17(12)23(19,20)13-7-5-11(16)6-8-13/h3,5-8,12,14H,1,4,9-10H2,2H3/t12-,14-/m1/s1
InChIKeyYQUDDEHKDKNDLA-TZMCWYRMSA-N
XLogP1.85
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,5R)-4-(4-chlorophenyl)sulfonyl-5-prop-2-enylmorpholine-3-carboxylate?
The IUPAC name of methyl (3R,5R)-4-(4-chlorophenyl)sulfonyl-5-prop-2-enylmorpholine-3-carboxylate (CID 59389136) is methyl (3R,5R)-4-(4-chlorophenyl)sulfonyl-5-prop-2-enylmorpholine-3-carboxylate.
What is the SMILES notation for methyl (3R,5R)-4-(4-chlorophenyl)sulfonyl-5-prop-2-enylmorpholine-3-carboxylate?
The canonical SMILES for methyl (3R,5R)-4-(4-chlorophenyl)sulfonyl-5-prop-2-enylmorpholine-3-carboxylate is C=CC[C@@H]1COC[C@H](C(=O)OC)N1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl (3R,5R)-4-(4-chlorophenyl)sulfonyl-5-prop-2-enylmorpholine-3-carboxylate?
The InChIKey is YQUDDEHKDKNDLA-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H18ClNO5S/c1-3-4-12-9-22-10-14(15(18)21-2)17(12)23(19,20)13-7-5-11(16)6-8-13/h3,5-8,12,14H,1,4,9-10H2,2H3/t12-,14-/m1/s1.
What are the key properties of methyl (3R,5R)-4-(4-chlorophenyl)sulfonyl-5-prop-2-enylmorpholine-3-carboxylate?
methyl (3R,5R)-4-(4-chlorophenyl)sulfonyl-5-prop-2-enylmorpholine-3-carboxylate has a molecular weight of 359.83 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5R)-4-(4-chlorophenyl)sulfonyl-5-prop-2-enylmorpholine-3-carboxylate is sourced from PubChem (CID 59389136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).