(7-methyl-2-oxochromen-4-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C23H23NO6S — CID 2482737

IUPAC(7-methyl-2-oxochromen-4-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCc2cc(=O)oc3cc(C)ccc23)cc1
InChIInChI=1S/C23H23NO6S/c1-15-5-8-18(9-6-15)31(27,28)24-11-3-4-20(24)23(26)29-14-17-13-22(25)30-21-12-16(2)7-10-19(17)21/h5-10,12-13,20H,3-4,11,14H2,1-2H3/t20-/m0/s1
InChIKeyLLSDGQYVOQJUKZ-FQEVSTJZSA-N
MW441.51 g/mol
LogP3.31
Rot. Bonds5

About (7-methyl-2-oxochromen-4-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

(7-methyl-2-oxochromen-4-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 2482737) has the molecular formula C23H23NO6S and a molecular weight of 441.51 g/mol. Its IUPAC name is (7-methyl-2-oxochromen-4-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(7-methyl-2-oxochromen-4-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID2482737
Molecular FormulaC23H23NO6S
Molecular Weight441.51 g/mol
Exact Mass441.12
IUPAC Name(7-methyl-2-oxochromen-4-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCc2cc(=O)oc3cc(C)ccc23)cc1
InChIInChI=1S/C23H23NO6S/c1-15-5-8-18(9-6-15)31(27,28)24-11-3-4-20(24)23(26)29-14-17-13-22(25)30-21-12-16(2)7-10-19(17)21/h5-10,12-13,20H,3-4,11,14H2,1-2H3/t20-/m0/s1
InChIKeyLLSDGQYVOQJUKZ-FQEVSTJZSA-N
XLogP3.31
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of (7-methyl-2-oxochromen-4-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 2482737) is (7-methyl-2-oxochromen-4-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for (7-methyl-2-oxochromen-4-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for (7-methyl-2-oxochromen-4-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)OCc2cc(=O)oc3cc(C)ccc23)cc1.
What is the InChIKey of (7-methyl-2-oxochromen-4-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is LLSDGQYVOQJUKZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23NO6S/c1-15-5-8-18(9-6-15)31(27,28)24-11-3-4-20(24)23(26)29-14-17-13-22(25)30-21-12-16(2)7-10-19(17)21/h5-10,12-13,20H,3-4,11,14H2,1-2H3/t20-/m0/s1.
What are the key properties of (7-methyl-2-oxochromen-4-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
(7-methyl-2-oxochromen-4-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 441.51 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxochromen-4-yl)methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 2482737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).