methyl 2-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-2-carboxylate

C12H23N3O2 — CID 117272108

IUPACmethyl 2-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1(CN2CCN(C)CC2)CCCN1
InChIInChI=1S/C12H23N3O2/c1-14-6-8-15(9-7-14)10-12(11(16)17-2)4-3-5-13-12/h13H,3-10H2,1-2H3
InChIKeyLWGHPHNLJOYUJT-UHFFFAOYSA-N
MW241.33 g/mol
LogP-0.47
Rot. Bonds3

About methyl 2-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-2-carboxylate

methyl 2-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-2-carboxylate (PubChem CID 117272108) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is methyl 2-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-2-carboxylate
PubChem CID117272108
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Namemethyl 2-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1(CN2CCN(C)CC2)CCCN1
InChIInChI=1S/C12H23N3O2/c1-14-6-8-15(9-7-14)10-12(11(16)17-2)4-3-5-13-12/h13H,3-10H2,1-2H3
InChIKeyLWGHPHNLJOYUJT-UHFFFAOYSA-N
XLogP-0.47
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 2-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-2-carboxylate (CID 117272108) is methyl 2-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 2-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 2-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-2-carboxylate is COC(=O)C1(CN2CCN(C)CC2)CCCN1.
What is the InChIKey of methyl 2-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is LWGHPHNLJOYUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-14-6-8-15(9-7-14)10-12(11(16)17-2)4-3-5-13-12/h13H,3-10H2,1-2H3.
What are the key properties of methyl 2-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-2-carboxylate?
methyl 2-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 241.33 g/mol, XLogP of -0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-methylpiperazin-1-yl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 117272108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).