(3S,4S)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid

C17H25NO5S — CID 122103772

IUPAC(3S,4S)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESCOc1cc(C)c(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)cc1C(C)C
InChIInChI=1S/C17H25NO5S/c1-10(2)13-7-16(11(3)6-15(13)23-5)24(21,22)18-8-12(4)14(9-18)17(19)20/h6-7,10,12,14H,8-9H2,1-5H3,(H,19,20)/t12-,14-/m1/s1
InChIKeyXWARBSRZRHJTQX-TZMCWYRMSA-N
MW355.46 g/mol
LogP2.47
Rot. Bonds5

About (3S,4S)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122103772) has the molecular formula C17H25NO5S and a molecular weight of 355.46 g/mol. Its IUPAC name is (3S,4S)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122103772
Molecular FormulaC17H25NO5S
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Name(3S,4S)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESCOc1cc(C)c(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)cc1C(C)C
InChIInChI=1S/C17H25NO5S/c1-10(2)13-7-16(11(3)6-15(13)23-5)24(21,22)18-8-12(4)14(9-18)17(19)20/h6-7,10,12,14H,8-9H2,1-5H3,(H,19,20)/t12-,14-/m1/s1
InChIKeyXWARBSRZRHJTQX-TZMCWYRMSA-N
XLogP2.47
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-4-yl]ethanamine
CID 120709113
(3S,4S)-1-(4-methoxycarbonyl-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104073
1-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-4-yl]ethanamine;hydrochloride
CID 120709112
2-[[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
CID 120727051
(3S,4S)-1-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104065
1-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 120710901
4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonic acid
CID 82478576
N-(cyclopropylmethyl)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonylpiperidin-4-amine
CID 120711446
(3S,4S)-1-(2-chloro-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103888
(3S,4S)-1-(2-fluoro-4-methoxyphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103809
(3S,4S)-1-(5-chloro-2-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103714
[(1S,5S,6S)-3-(4-methoxy-2,5-dimethylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]methanol
CID 139020947

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid (CID 122103772) is (3S,4S)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid is COc1cc(C)c(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)cc1C(C)C.
What is the InChIKey of (3S,4S)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is XWARBSRZRHJTQX-TZMCWYRMSA-N. The full InChI is InChI=1S/C17H25NO5S/c1-10(2)13-7-16(11(3)6-15(13)23-5)24(21,22)18-8-12(4)14(9-18)17(19)20/h6-7,10,12,14H,8-9H2,1-5H3,(H,19,20)/t12-,14-/m1/s1.
What are the key properties of (3S,4S)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 355.46 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122103772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).