methyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-2-methylpropanoate

C12H17N3O2 — CID 103202916

IUPACmethyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NCc1cc(C#N)n(C)c1
InChIInChI=1S/C12H17N3O2/c1-12(2,11(16)17-4)14-7-9-5-10(6-13)15(3)8-9/h5,8,14H,7H2,1-4H3
InChIKeyMJECSCVORLJAQC-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.94
Rot. Bonds4

About methyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-2-methylpropanoate

methyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-2-methylpropanoate (PubChem CID 103202916) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is methyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-2-methylpropanoate
PubChem CID103202916
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Namemethyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NCc1cc(C#N)n(C)c1
InChIInChI=1S/C12H17N3O2/c1-12(2,11(16)17-4)14-7-9-5-10(6-13)15(3)8-9/h5,8,14H,7H2,1-4H3
InChIKeyMJECSCVORLJAQC-UHFFFAOYSA-N
XLogP0.94
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-2-methylpropanoate with MolForge

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Related Compounds

methyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-5-methylbenzoate
CID 103202758
3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-4-methylbenzoic acid
CID 103202922
4-[[(4-methoxy-2,2-dimethylbutyl)amino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103527686
4-[(2-methoxyethylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103202449
4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103203381
4-[(1,3-dihydroxypropan-2-ylamino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203356
tert-butyl N-[3-[(5-cyano-1-methylpyrrol-3-yl)methylamino]cyclobutyl]carbamate
CID 107239010
1-methyl-4-[(2,2,3-trimethylbutylamino)methyl]pyrrole-2-carbonitrile
CID 103527727
2-[4-[(5-cyano-1-methylpyrrol-3-yl)methylamino]phenyl]-N-methylacetamide
CID 103202859
tert-butyl N-[2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]ethyl]-N-ethylcarbamate
CID 103527123
1-methyl-4-[(2-methylpropoxyamino)methyl]pyrrole-2-carbonitrile
CID 103203502
1-methyl-4-[(2,2,2-trifluoroethylamino)methyl]pyrrole-2-carbonitrile
CID 103202437

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-2-methylpropanoate?
The IUPAC name of methyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-2-methylpropanoate (CID 103202916) is methyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-2-methylpropanoate is COC(=O)C(C)(C)NCc1cc(C#N)n(C)c1.
What is the InChIKey of methyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-2-methylpropanoate?
The InChIKey is MJECSCVORLJAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-12(2,11(16)17-4)14-7-9-5-10(6-13)15(3)8-9/h5,8,14H,7H2,1-4H3.
What are the key properties of methyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-2-methylpropanoate?
methyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-2-methylpropanoate has a molecular weight of 235.29 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]-2-methylpropanoate is sourced from PubChem (CID 103202916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).