methyl 4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-1H-pyrrole-2-carboxylate

C13H21N3O2 — CID 120780558

IUPACmethyl 4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(CN2CCC(C)(CN)C2)c[nH]1
InChIInChI=1S/C13H21N3O2/c1-13(8-14)3-4-16(9-13)7-10-5-11(15-6-10)12(17)18-2/h5-6,15H,3-4,7-9,14H2,1-2H3
InChIKeyLPFWPUCLVJXXTE-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.97
Rot. Bonds4

About methyl 4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-1H-pyrrole-2-carboxylate

methyl 4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-1H-pyrrole-2-carboxylate (PubChem CID 120780558) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-1H-pyrrole-2-carboxylate
PubChem CID120780558
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Namemethyl 4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(CN2CCC(C)(CN)C2)c[nH]1
InChIInChI=1S/C13H21N3O2/c1-13(8-14)3-4-16(9-13)7-10-5-11(15-6-10)12(17)18-2/h5-6,15H,3-4,7-9,14H2,1-2H3
InChIKeyLPFWPUCLVJXXTE-UHFFFAOYSA-N
XLogP0.97
TPSA71.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-1H-pyrrole-2-carboxylate (CID 120780558) is methyl 4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(CN2CCC(C)(CN)C2)c[nH]1.
What is the InChIKey of methyl 4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is LPFWPUCLVJXXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-13(8-14)3-4-16(9-13)7-10-5-11(15-6-10)12(17)18-2/h5-6,15H,3-4,7-9,14H2,1-2H3.
What are the key properties of methyl 4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-1H-pyrrole-2-carboxylate?
methyl 4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 120780558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).