methyl (3S,4S)-4-(benzenesulfonyl)-1-(cyclopropanecarbonyl)pyrrolidine-3-carboxylate

C16H19NO5S — CID 92610589

IUPACmethyl (3S,4S)-4-(benzenesulfonyl)-1-(cyclopropanecarbonyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)C2CC2)C[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H19NO5S/c1-22-16(19)13-9-17(15(18)11-7-8-11)10-14(13)23(20,21)12-5-3-2-4-6-12/h2-6,11,13-14H,7-10H2,1H3/t13-,14-/m1/s1
InChIKeyLBMRLGRUHYTIKJ-ZIAGYGMSSA-N
MW337.40 g/mol
LogP0.87
Rot. Bonds4

About methyl (3S,4S)-4-(benzenesulfonyl)-1-(cyclopropanecarbonyl)pyrrolidine-3-carboxylate

methyl (3S,4S)-4-(benzenesulfonyl)-1-(cyclopropanecarbonyl)pyrrolidine-3-carboxylate (PubChem CID 92610589) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is methyl (3S,4S)-4-(benzenesulfonyl)-1-(cyclopropanecarbonyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-4-(benzenesulfonyl)-1-(cyclopropanecarbonyl)pyrrolidine-3-carboxylate
PubChem CID92610589
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Namemethyl (3S,4S)-4-(benzenesulfonyl)-1-(cyclopropanecarbonyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)C2CC2)C[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H19NO5S/c1-22-16(19)13-9-17(15(18)11-7-8-11)10-14(13)23(20,21)12-5-3-2-4-6-12/h2-6,11,13-14H,7-10H2,1H3/t13-,14-/m1/s1
InChIKeyLBMRLGRUHYTIKJ-ZIAGYGMSSA-N
XLogP0.87
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-1-(benzenesulfonyl)-4-(cyclopentanecarbonyl)piperazine-2-carboxylate
CID 163144259
1-[(3S,4S)-4-(benzenesulfonyl)-1-benzylpyrrolidin-3-yl]ethanone
CID 135050189
methyl (2R,4R,5S)-5-(benzenesulfonyl)-4-methylpiperidine-2-carboxylate
CID 10891822
[4-(benzenesulfonyl)piperidin-1-yl]-cyclopentylmethanone
CID 90589335
[4-(benzenesulfonyl)piperidin-1-yl]-cyclohexylmethanone
CID 90589378
N-[[4-(pyrrolidine-1-carbonyl)cyclohexyl]methyl]benzenesulfonamide
CID 3444645
[3-(benzenesulfonyl)pyrrolidin-1-yl]-(4-butylcyclohexyl)methanone
CID 90584874
1-[2-(benzenesulfonyl)cyclopropyl]ethanone
CID 24975351
[1-(benzenesulfonyl)piperidin-4-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 1190402
cis-methyl (1S,3S)-3-(benzenesulfonyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 14692285
3-azabicyclo[3.1.0]hexan-3-yl-[1-[1-(benzenesulfonyl)-6-phenylpiperidine-3-carbonyl]piperidin-4-yl]methanone
CID 75989180
3-(benzenesulfonyl)-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 90585047

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-4-(benzenesulfonyl)-1-(cyclopropanecarbonyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-4-(benzenesulfonyl)-1-(cyclopropanecarbonyl)pyrrolidine-3-carboxylate (CID 92610589) is methyl (3S,4S)-4-(benzenesulfonyl)-1-(cyclopropanecarbonyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-4-(benzenesulfonyl)-1-(cyclopropanecarbonyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-4-(benzenesulfonyl)-1-(cyclopropanecarbonyl)pyrrolidine-3-carboxylate is COC(=O)[C@@H]1CN(C(=O)C2CC2)C[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl (3S,4S)-4-(benzenesulfonyl)-1-(cyclopropanecarbonyl)pyrrolidine-3-carboxylate?
The InChIKey is LBMRLGRUHYTIKJ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H19NO5S/c1-22-16(19)13-9-17(15(18)11-7-8-11)10-14(13)23(20,21)12-5-3-2-4-6-12/h2-6,11,13-14H,7-10H2,1H3/t13-,14-/m1/s1.
What are the key properties of methyl (3S,4S)-4-(benzenesulfonyl)-1-(cyclopropanecarbonyl)pyrrolidine-3-carboxylate?
methyl (3S,4S)-4-(benzenesulfonyl)-1-(cyclopropanecarbonyl)pyrrolidine-3-carboxylate has a molecular weight of 337.40 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-4-(benzenesulfonyl)-1-(cyclopropanecarbonyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 92610589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).