methyl 2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate

C14H20N2O4S — CID 63264152

IUPACmethyl 2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate
SMILESCNCC1CCN(S(=O)(=O)c2ccccc2C(=O)OC)C1
InChIInChI=1S/C14H20N2O4S/c1-15-9-11-7-8-16(10-11)21(18,19)13-6-4-3-5-12(13)14(17)20-2/h3-6,11,15H,7-10H2,1-2H3
InChIKeyNCCHNFURHHDFJR-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.70
Rot. Bonds5

About methyl 2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate

methyl 2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate (PubChem CID 63264152) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl 2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate
PubChem CID63264152
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Namemethyl 2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate
SMILESCNCC1CCN(S(=O)(=O)c2ccccc2C(=O)OC)C1
InChIInChI=1S/C14H20N2O4S/c1-15-9-11-7-8-16(10-11)21(18,19)13-6-4-3-5-12(13)14(17)20-2/h3-6,11,15H,7-10H2,1-2H3
InChIKeyNCCHNFURHHDFJR-UHFFFAOYSA-N
XLogP0.70
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-methyl-3-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119978272
methyl 2-(3-methylpyrrolidin-1-yl)sulfonylbenzoate
CID 113229712
[2-[3-(methylaminomethyl)piperidin-1-yl]sulfonylphenyl]-phenylmethanone;hydrochloride
CID 120999042
methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate
CID 119989607
methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7961507
methyl 4-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119977610
methyl 2-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119991295
methyl 2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 47091704
N-methyl-1-(1-naphthalen-1-ylsulfonylpiperidin-3-yl)methanamine
CID 119961093
2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 63264321
N-methyl-1-(1-quinolin-8-ylsulfonylpyrrolidin-3-yl)methanamine
CID 119977492
methyl 2-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate
CID 51278510

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate (CID 63264152) is methyl 2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate is CNCC1CCN(S(=O)(=O)c2ccccc2C(=O)OC)C1.
What is the InChIKey of methyl 2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate?
The InChIKey is NCCHNFURHHDFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-15-9-11-7-8-16(10-11)21(18,19)13-6-4-3-5-12(13)14(17)20-2/h3-6,11,15H,7-10H2,1-2H3.
What are the key properties of methyl 2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate?
methyl 2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate has a molecular weight of 312.39 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 63264152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).