methyl 3-[(5-chloro-6-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate

C12H13ClN4O2 — CID 71996059

IUPACmethyl 3-[(5-chloro-6-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC(Nc2ccc(Cl)c(C#N)n2)C1
InChIInChI=1S/C12H13ClN4O2/c1-19-12(18)17-5-4-8(7-17)15-11-3-2-9(13)10(6-14)16-11/h2-3,8H,4-5,7H2,1H3,(H,15,16)
InChIKeyMEEOWTRBXDTHBN-UHFFFAOYSA-N
MW280.72 g/mol
LogP1.86
Rot. Bonds2

About methyl 3-[(5-chloro-6-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate

methyl 3-[(5-chloro-6-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate (PubChem CID 71996059) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.72 g/mol. Its IUPAC name is methyl 3-[(5-chloro-6-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(5-chloro-6-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
PubChem CID71996059
Molecular FormulaC12H13ClN4O2
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC Namemethyl 3-[(5-chloro-6-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC(Nc2ccc(Cl)c(C#N)n2)C1
InChIInChI=1S/C12H13ClN4O2/c1-19-12(18)17-5-4-8(7-17)15-11-3-2-9(13)10(6-14)16-11/h2-3,8H,4-5,7H2,1H3,(H,15,16)
InChIKeyMEEOWTRBXDTHBN-UHFFFAOYSA-N
XLogP1.86
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(5-chloro-6-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-chloro-6-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of methyl 3-[(5-chloro-6-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate (CID 71996059) is methyl 3-[(5-chloro-6-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 3-[(5-chloro-6-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl 3-[(5-chloro-6-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate is COC(=O)N1CCC(Nc2ccc(Cl)c(C#N)n2)C1.
What is the InChIKey of methyl 3-[(5-chloro-6-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is MEEOWTRBXDTHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-19-12(18)17-5-4-8(7-17)15-11-3-2-9(13)10(6-14)16-11/h2-3,8H,4-5,7H2,1H3,(H,15,16).
What are the key properties of methyl 3-[(5-chloro-6-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate?
methyl 3-[(5-chloro-6-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 280.72 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-chloro-6-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71996059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).