methyl 3-[(1-cyanoindolizin-2-yl)methyl-methylamino]propanoate

C15H17N3O2 — CID 62012449

IUPACmethyl 3-[(1-cyanoindolizin-2-yl)methyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)Cc1cn2ccccc2c1C#N
InChIInChI=1S/C15H17N3O2/c1-17(8-6-15(19)20-2)10-12-11-18-7-4-3-5-14(18)13(12)9-16/h3-5,7,11H,6,8,10H2,1-2H3
InChIKeyCZWPUBGEVIWTKP-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.81
Rot. Bonds5

About methyl 3-[(1-cyanoindolizin-2-yl)methyl-methylamino]propanoate

methyl 3-[(1-cyanoindolizin-2-yl)methyl-methylamino]propanoate (PubChem CID 62012449) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl 3-[(1-cyanoindolizin-2-yl)methyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1-cyanoindolizin-2-yl)methyl-methylamino]propanoate
PubChem CID62012449
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Namemethyl 3-[(1-cyanoindolizin-2-yl)methyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)Cc1cn2ccccc2c1C#N
InChIInChI=1S/C15H17N3O2/c1-17(8-6-15(19)20-2)10-12-11-18-7-4-3-5-14(18)13(12)9-16/h3-5,7,11H,6,8,10H2,1-2H3
InChIKeyCZWPUBGEVIWTKP-UHFFFAOYSA-N
XLogP1.81
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-hydroxypentyl(methyl)amino]methyl]indolizine-1-carbonitrile
CID 107203739
methyl 5-[[(1-cyanoindolizin-2-yl)methyl-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 134036744
2-[[methyl(naphthalen-2-ylmethyl)amino]methyl]indolizine-1-carbonitrile
CID 18133543
ethyl 4-[(1-cyanoindolizin-2-yl)methylamino]butanoate
CID 64580122
2-[[2-hydroxypropyl(propan-2-yl)amino]methyl]indolizine-1-carbonitrile
CID 111107834
2-[(1-cyanoindolizin-2-yl)methylamino]-2-ethylbutanoic acid
CID 79812717
2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]indolizine-1-carbonitrile
CID 51322838
2-[[methyl-[[(2S)-oxan-2-yl]methyl]amino]methyl]indolizine-1-carbonitrile
CID 99613524
(1-cyanoindolizin-2-yl)methyl 2-(4-methoxyphenoxy)acetate
CID 16616982
methyl (2S)-2-[1-[(1-cyanoindolizin-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate
CID 97238831
2-(iodomethyl)indolizine-1-carbonitrile
CID 64786804
2-[[[(2S)-1-ethylsulfanylpropan-2-yl]-methylamino]methyl]indolizine-1-carbonitrile
CID 95783884

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-cyanoindolizin-2-yl)methyl-methylamino]propanoate?
The IUPAC name of methyl 3-[(1-cyanoindolizin-2-yl)methyl-methylamino]propanoate (CID 62012449) is methyl 3-[(1-cyanoindolizin-2-yl)methyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(1-cyanoindolizin-2-yl)methyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[(1-cyanoindolizin-2-yl)methyl-methylamino]propanoate is COC(=O)CCN(C)Cc1cn2ccccc2c1C#N.
What is the InChIKey of methyl 3-[(1-cyanoindolizin-2-yl)methyl-methylamino]propanoate?
The InChIKey is CZWPUBGEVIWTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-17(8-6-15(19)20-2)10-12-11-18-7-4-3-5-14(18)13(12)9-16/h3-5,7,11H,6,8,10H2,1-2H3.
What are the key properties of methyl 3-[(1-cyanoindolizin-2-yl)methyl-methylamino]propanoate?
methyl 3-[(1-cyanoindolizin-2-yl)methyl-methylamino]propanoate has a molecular weight of 271.32 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-cyanoindolizin-2-yl)methyl-methylamino]propanoate is sourced from PubChem (CID 62012449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).