(3S,4S)-1-[3-ethoxycarbonyl-5-(methoxymethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid

C17H23NO7S — CID 122103700

IUPAC(3S,4S)-1-[3-ethoxycarbonyl-5-(methoxymethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESCCOC(=O)c1cc(COC)cc(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c1
InChIInChI=1S/C17H23NO7S/c1-4-25-17(21)13-5-12(10-24-3)6-14(7-13)26(22,23)18-8-11(2)15(9-18)16(19)20/h5-7,11,15H,4,8-10H2,1-3H3,(H,19,20)/t11-,15-/m1/s1
InChIKeyYFLGMNCZUDACGI-IAQYHMDHSA-N
MW385.44 g/mol
LogP1.35
Rot. Bonds7

About (3S,4S)-1-[3-ethoxycarbonyl-5-(methoxymethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[3-ethoxycarbonyl-5-(methoxymethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122103700) has the molecular formula C17H23NO7S and a molecular weight of 385.44 g/mol. Its IUPAC name is (3S,4S)-1-[3-ethoxycarbonyl-5-(methoxymethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[3-ethoxycarbonyl-5-(methoxymethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122103700
Molecular FormulaC17H23NO7S
Molecular Weight385.44 g/mol
Exact Mass385.12
IUPAC Name(3S,4S)-1-[3-ethoxycarbonyl-5-(methoxymethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESCCOC(=O)c1cc(COC)cc(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c1
InChIInChI=1S/C17H23NO7S/c1-4-25-17(21)13-5-12(10-24-3)6-14(7-13)26(22,23)18-8-11(2)15(9-18)16(19)20/h5-7,11,15H,4,8-10H2,1-3H3,(H,19,20)/t11-,15-/m1/s1
InChIKeyYFLGMNCZUDACGI-IAQYHMDHSA-N
XLogP1.35
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4S)-1-(2-ethoxycarbonylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103747
3-ethoxycarbonyl-5-(methoxymethyl)benzoic acid
CID 69129941
(3S,4S)-1-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104065
2-[[3-ethoxycarbonyl-5-(methoxymethyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 122067804
(3S,4S)-1-(4-methoxycarbonyl-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104073
3-methylbutyl 3-(methoxymethyl)-5-sulfamoylbenzoate
CID 65380854
1-(4-bromo-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 63720865
1-[4-(cyanomethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 79185889
1-ethylsulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 63719633
ethyl 3-cyano-5-(methoxymethyl)benzoate
CID 22996220
ethyl 3-(methoxymethyl)-5-[methyl(propyl)carbamoyl]benzoate
CID 68814471
(3S,4S)-1-[(5-chloro-3-pyridinyl)sulfonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122104031

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[3-ethoxycarbonyl-5-(methoxymethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[3-ethoxycarbonyl-5-(methoxymethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid (CID 122103700) is (3S,4S)-1-[3-ethoxycarbonyl-5-(methoxymethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[3-ethoxycarbonyl-5-(methoxymethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[3-ethoxycarbonyl-5-(methoxymethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid is CCOC(=O)c1cc(COC)cc(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c1.
What is the InChIKey of (3S,4S)-1-[3-ethoxycarbonyl-5-(methoxymethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is YFLGMNCZUDACGI-IAQYHMDHSA-N. The full InChI is InChI=1S/C17H23NO7S/c1-4-25-17(21)13-5-12(10-24-3)6-14(7-13)26(22,23)18-8-11(2)15(9-18)16(19)20/h5-7,11,15H,4,8-10H2,1-3H3,(H,19,20)/t11-,15-/m1/s1.
What are the key properties of (3S,4S)-1-[3-ethoxycarbonyl-5-(methoxymethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[3-ethoxycarbonyl-5-(methoxymethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 385.44 g/mol, XLogP of 1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[3-ethoxycarbonyl-5-(methoxymethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122103700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).