methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl-(oxolan-2-ylmethyl)amino]propanoate

C15H24N2O3 — CID 115536657

IUPACmethyl 3-[[1-(cyanomethyl)cyclopropyl]methyl-(oxolan-2-ylmethyl)amino]propanoate
SMILESCOC(=O)CCN(CC1CCCO1)CC1(CC#N)CC1
InChIInChI=1S/C15H24N2O3/c1-19-14(18)4-9-17(11-13-3-2-10-20-13)12-15(5-6-15)7-8-16/h13H,2-7,9-12H2,1H3
InChIKeyWCSICDAGYPMBBK-UHFFFAOYSA-N
MW280.37 g/mol
LogP1.72
Rot. Bonds8

About methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl-(oxolan-2-ylmethyl)amino]propanoate

methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl-(oxolan-2-ylmethyl)amino]propanoate (PubChem CID 115536657) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl-(oxolan-2-ylmethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[1-(cyanomethyl)cyclopropyl]methyl-(oxolan-2-ylmethyl)amino]propanoate
PubChem CID115536657
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Namemethyl 3-[[1-(cyanomethyl)cyclopropyl]methyl-(oxolan-2-ylmethyl)amino]propanoate
SMILESCOC(=O)CCN(CC1CCCO1)CC1(CC#N)CC1
InChIInChI=1S/C15H24N2O3/c1-19-14(18)4-9-17(11-13-3-2-10-20-13)12-15(5-6-15)7-8-16/h13H,2-7,9-12H2,1H3
InChIKeyWCSICDAGYPMBBK-UHFFFAOYSA-N
XLogP1.72
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl-(oxolan-2-ylmethyl)amino]propanoate with MolForge

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Related Compounds

methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl-(2-methoxyethyl)amino]propanoate
CID 113330804
methyl 3-[(3-cyano-3-methylbutyl)-(oxolan-2-ylmethyl)amino]propanoate
CID 115536638
methyl 3-[3-methylbut-3-enyl(oxolan-2-ylmethyl)amino]propanoate
CID 114448994
methyl 3-[2-methylpropyl(oxolan-2-ylmethyl)amino]propanoate
CID 60606291
methyl 3-[3-(dimethylamino)propyl-(oxolan-2-ylmethyl)amino]propanoate
CID 113237140
methyl 3-[3,3-dimethylbutyl(oxolan-2-ylmethyl)amino]propanoate
CID 78964574
methyl 2-[[1-(cyanomethyl)cyclopropyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 65498072
3-[cyanomethyl(oxolan-2-ylmethyl)amino]propanoic acid
CID 82328502
methyl 3-[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate
CID 56790959
methyl 3-[3-methylbut-2-enyl(oxolan-2-ylmethyl)amino]propanoate
CID 78964303
methyl 3-[oxolan-2-ylmethyl(3-pyrrolidin-1-ylpropyl)amino]propanoate
CID 115536607
methyl 3-[2-methylidenebutyl(oxolan-2-ylmethyl)amino]propanoate
CID 113330840

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl-(oxolan-2-ylmethyl)amino]propanoate?
The IUPAC name of methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl-(oxolan-2-ylmethyl)amino]propanoate (CID 115536657) is methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl-(oxolan-2-ylmethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl-(oxolan-2-ylmethyl)amino]propanoate?
The canonical SMILES for methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl-(oxolan-2-ylmethyl)amino]propanoate is COC(=O)CCN(CC1CCCO1)CC1(CC#N)CC1.
What is the InChIKey of methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl-(oxolan-2-ylmethyl)amino]propanoate?
The InChIKey is WCSICDAGYPMBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-19-14(18)4-9-17(11-13-3-2-10-20-13)12-15(5-6-15)7-8-16/h13H,2-7,9-12H2,1H3.
What are the key properties of methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl-(oxolan-2-ylmethyl)amino]propanoate?
methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl-(oxolan-2-ylmethyl)amino]propanoate has a molecular weight of 280.37 g/mol, XLogP of 1.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl-(oxolan-2-ylmethyl)amino]propanoate is sourced from PubChem (CID 115536657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).