methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate

C12H15NO4S — CID 610805

IUPACmethyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H15NO4S/c1-17-12(14)11-8-5-9-13(11)18(15,16)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3
InChIKeyVPZYZFCZKZOOKA-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.01
Rot. Bonds3

About methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate

methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate (PubChem CID 610805) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
PubChem CID610805
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Namemethyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H15NO4S/c1-17-12(14)11-8-5-9-13(11)18(15,16)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3
InChIKeyVPZYZFCZKZOOKA-UHFFFAOYSA-N
XLogP1.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
methyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 3866930
methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride
CID 144826687
methyl 1-(3-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409871
methyl 1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 81259925
methyl 1-(4-ethylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 617150
methyl 1-(4-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409870
methyl (2R)-1-(benzenesulfonyl)-4-(cyclopentanecarbonyl)piperazine-2-carboxylate
CID 163144259
methyl 1-(3-bromophenyl)sulfonylpiperidine-2-carboxylate
CID 60700632
methyl 1-pyridin-3-ylsulfonylpiperidine-2-carboxylate
CID 49454499
methyl 1-(3,5-difluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409906
(2S)-1-(benzenesulfonyl)-N-propan-2-ylpyrrolidine-2-carboxamide
CID 165121500

Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate (CID 610805) is methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate is COC(=O)C1CCCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate?
The InChIKey is VPZYZFCZKZOOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-17-12(14)11-8-5-9-13(11)18(15,16)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9H2,1H3.
What are the key properties of methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate?
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate has a molecular weight of 269.32 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 610805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).