ethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate

C14H23N3O4S — CID 120777512

IUPACethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCC(C)(CN)C2)cn1C
InChIInChI=1S/C14H23N3O4S/c1-4-21-13(18)12-7-11(8-16(12)3)22(19,20)17-6-5-14(2,9-15)10-17/h7-8H,4-6,9-10,15H2,1-3H3
InChIKeyWWLJJJQCHAJYAA-UHFFFAOYSA-N
MW329.42 g/mol
LogP0.56
Rot. Bonds5

About ethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate

ethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate (PubChem CID 120777512) has the molecular formula C14H23N3O4S and a molecular weight of 329.42 g/mol. Its IUPAC name is ethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
PubChem CID120777512
Molecular FormulaC14H23N3O4S
Molecular Weight329.42 g/mol
Exact Mass329.14
IUPAC Nameethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCC(C)(CN)C2)cn1C
InChIInChI=1S/C14H23N3O4S/c1-4-21-13(18)12-7-11(8-16(12)3)22(19,20)17-6-5-14(2,9-15)10-17/h7-8H,4-6,9-10,15H2,1-3H3
InChIKeyWWLJJJQCHAJYAA-UHFFFAOYSA-N
XLogP0.56
TPSA94.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate (CID 120777512) is ethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate is CCOC(=O)c1cc(S(=O)(=O)N2CCC(C)(CN)C2)cn1C.
What is the InChIKey of ethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The InChIKey is WWLJJJQCHAJYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4S/c1-4-21-13(18)12-7-11(8-16(12)3)22(19,20)17-6-5-14(2,9-15)10-17/h7-8H,4-6,9-10,15H2,1-3H3.
What are the key properties of ethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
ethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate has a molecular weight of 329.42 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 120777512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).