ethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate;hydrochloride

C15H23ClN2O4S — CID 120777681

IUPACethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(C)(CN)C2)cc1.Cl
InChIInChI=1S/C15H22N2O4S.ClH/c1-3-21-14(18)12-4-6-13(7-5-12)22(19,20)17-9-8-15(2,10-16)11-17;/h4-7H,3,8-11,16H2,1-2H3;1H
InChIKeyCWZVOJHOABXPDX-UHFFFAOYSA-N
MW362.88 g/mol
LogP1.64
Rot. Bonds5

About ethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate;hydrochloride

ethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate;hydrochloride (PubChem CID 120777681) has the molecular formula C15H23ClN2O4S and a molecular weight of 362.88 g/mol. Its IUPAC name is ethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
PubChem CID120777681
Molecular FormulaC15H23ClN2O4S
Molecular Weight362.88 g/mol
Exact Mass362.11
IUPAC Nameethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate;hydrochloride
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(C)(CN)C2)cc1.Cl
InChIInChI=1S/C15H22N2O4S.ClH/c1-3-21-14(18)12-4-6-13(7-5-12)22(19,20)17-9-8-15(2,10-16)11-17;/h4-7H,3,8-11,16H2,1-2H3;1H
InChIKeyCWZVOJHOABXPDX-UHFFFAOYSA-N
XLogP1.64
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.88
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate;hydrochloride?
The IUPAC name of ethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate;hydrochloride (CID 120777681) is ethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate;hydrochloride.
What is the SMILES notation for ethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate;hydrochloride?
The canonical SMILES for ethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate;hydrochloride is CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C)(CN)C2)cc1.Cl.
What is the InChIKey of ethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate;hydrochloride?
The InChIKey is CWZVOJHOABXPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S.ClH/c1-3-21-14(18)12-4-6-13(7-5-12)22(19,20)17-9-8-15(2,10-16)11-17;/h4-7H,3,8-11,16H2,1-2H3;1H.
What are the key properties of ethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate;hydrochloride?
ethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate;hydrochloride has a molecular weight of 362.88 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylbenzoate;hydrochloride is sourced from PubChem (CID 120777681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).