methyl (2S)-2-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylpyrrolidin-3-yl]but-3-enoate

C19H25NO4S — CID 135070058

IUPACmethyl (2S)-2-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylpyrrolidin-3-yl]but-3-enoate
SMILESC=CC[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1[C@H](C=C)C(=O)OC
InChIInChI=1S/C19H25NO4S/c1-5-7-15-12-20(13-18(15)17(6-2)19(21)24-4)25(22,23)16-10-8-14(3)9-11-16/h5-6,8-11,15,17-18H,1-2,7,12-13H2,3-4H3/t15-,17-,18-/m0/s1
InChIKeyCKPAIUZTOOALQU-SZMVWBNQSA-N
MW363.48 g/mol
LogP2.78
Rot. Bonds7

About methyl (2S)-2-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylpyrrolidin-3-yl]but-3-enoate

methyl (2S)-2-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylpyrrolidin-3-yl]but-3-enoate (PubChem CID 135070058) has the molecular formula C19H25NO4S and a molecular weight of 363.48 g/mol. Its IUPAC name is methyl (2S)-2-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylpyrrolidin-3-yl]but-3-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylpyrrolidin-3-yl]but-3-enoate
PubChem CID135070058
Molecular FormulaC19H25NO4S
Molecular Weight363.48 g/mol
Exact Mass363.15
IUPAC Namemethyl (2S)-2-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylpyrrolidin-3-yl]but-3-enoate
SMILESC=CC[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1[C@H](C=C)C(=O)OC
InChIInChI=1S/C19H25NO4S/c1-5-7-15-12-20(13-18(15)17(6-2)19(21)24-4)25(22,23)16-10-8-14(3)9-11-16/h5-6,8-11,15,17-18H,1-2,7,12-13H2,3-4H3/t15-,17-,18-/m0/s1
InChIKeyCKPAIUZTOOALQU-SZMVWBNQSA-N
XLogP2.78
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2S)-2-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylpyrrolidin-3-yl]but-3-enoate?
The IUPAC name of methyl (2S)-2-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylpyrrolidin-3-yl]but-3-enoate (CID 135070058) is methyl (2S)-2-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylpyrrolidin-3-yl]but-3-enoate.
What is the SMILES notation for methyl (2S)-2-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylpyrrolidin-3-yl]but-3-enoate?
The canonical SMILES for methyl (2S)-2-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylpyrrolidin-3-yl]but-3-enoate is C=CC[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1[C@H](C=C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylpyrrolidin-3-yl]but-3-enoate?
The InChIKey is CKPAIUZTOOALQU-SZMVWBNQSA-N. The full InChI is InChI=1S/C19H25NO4S/c1-5-7-15-12-20(13-18(15)17(6-2)19(21)24-4)25(22,23)16-10-8-14(3)9-11-16/h5-6,8-11,15,17-18H,1-2,7,12-13H2,3-4H3/t15-,17-,18-/m0/s1.
What are the key properties of methyl (2S)-2-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylpyrrolidin-3-yl]but-3-enoate?
methyl (2S)-2-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylpyrrolidin-3-yl]but-3-enoate has a molecular weight of 363.48 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-2-enylpyrrolidin-3-yl]but-3-enoate is sourced from PubChem (CID 135070058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).