methyl 1-(1H-pyrrol-3-ylsulfonyl)piperidine-2-carboxylate

C11H16N2O4S — CID 113330736

IUPACmethyl 1-(1H-pyrrol-3-ylsulfonyl)piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1S(=O)(=O)c1cc[nH]c1
InChIInChI=1S/C11H16N2O4S/c1-17-11(14)10-4-2-3-7-13(10)18(15,16)9-5-6-12-8-9/h5-6,8,10,12H,2-4,7H2,1H3
InChIKeyMXRDSQBBHSVPGA-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.73
Rot. Bonds3

About methyl 1-(1H-pyrrol-3-ylsulfonyl)piperidine-2-carboxylate

methyl 1-(1H-pyrrol-3-ylsulfonyl)piperidine-2-carboxylate (PubChem CID 113330736) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is methyl 1-(1H-pyrrol-3-ylsulfonyl)piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1H-pyrrol-3-ylsulfonyl)piperidine-2-carboxylate
PubChem CID113330736
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Namemethyl 1-(1H-pyrrol-3-ylsulfonyl)piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1S(=O)(=O)c1cc[nH]c1
InChIInChI=1S/C11H16N2O4S/c1-17-11(14)10-4-2-3-7-13(10)18(15,16)9-5-6-12-8-9/h5-6,8,10,12H,2-4,7H2,1H3
InChIKeyMXRDSQBBHSVPGA-UHFFFAOYSA-N
XLogP0.73
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(1H-pyrrol-3-ylsulfonyl)pyrrolidine-2-carboxylic acid
CID 78923122
1-(1H-pyrrol-3-ylsulfonyl)azetidine-2-carboxylic acid
CID 131140796
4-(2-methoxycarbonylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
CID 60952265
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
methyl (2R)-1-(4-ethylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836498
methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride
CID 144826687
methyl 1-(4-cyanophenyl)sulfonylpiperidine-2-carboxylate
CID 115279298
methyl 1-(3-bromophenyl)sulfonylpiperidine-2-carboxylate
CID 60700632
methyl 1-pyridin-3-ylsulfonylpiperidine-2-carboxylate
CID 49454499
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
methyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 3866930

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1H-pyrrol-3-ylsulfonyl)piperidine-2-carboxylate?
The IUPAC name of methyl 1-(1H-pyrrol-3-ylsulfonyl)piperidine-2-carboxylate (CID 113330736) is methyl 1-(1H-pyrrol-3-ylsulfonyl)piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-(1H-pyrrol-3-ylsulfonyl)piperidine-2-carboxylate?
The canonical SMILES for methyl 1-(1H-pyrrol-3-ylsulfonyl)piperidine-2-carboxylate is COC(=O)C1CCCCN1S(=O)(=O)c1cc[nH]c1.
What is the InChIKey of methyl 1-(1H-pyrrol-3-ylsulfonyl)piperidine-2-carboxylate?
The InChIKey is MXRDSQBBHSVPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-17-11(14)10-4-2-3-7-13(10)18(15,16)9-5-6-12-8-9/h5-6,8,10,12H,2-4,7H2,1H3.
What are the key properties of methyl 1-(1H-pyrrol-3-ylsulfonyl)piperidine-2-carboxylate?
methyl 1-(1H-pyrrol-3-ylsulfonyl)piperidine-2-carboxylate has a molecular weight of 272.33 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1H-pyrrol-3-ylsulfonyl)piperidine-2-carboxylate is sourced from PubChem (CID 113330736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).