methyl 3-[1-cyanobutan-2-yl(oxolan-2-ylmethyl)amino]propanoate

C14H24N2O3 — CID 115536593

IUPACmethyl 3-[1-cyanobutan-2-yl(oxolan-2-ylmethyl)amino]propanoate
SMILESCCC(CC#N)N(CCC(=O)OC)CC1CCCO1
InChIInChI=1S/C14H24N2O3/c1-3-12(6-8-15)16(9-7-14(17)18-2)11-13-5-4-10-19-13/h12-13H,3-7,9-11H2,1-2H3
InChIKeyMXFIQLFPAFTTLW-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.72
Rot. Bonds8

About methyl 3-[1-cyanobutan-2-yl(oxolan-2-ylmethyl)amino]propanoate

methyl 3-[1-cyanobutan-2-yl(oxolan-2-ylmethyl)amino]propanoate (PubChem CID 115536593) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is methyl 3-[1-cyanobutan-2-yl(oxolan-2-ylmethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-cyanobutan-2-yl(oxolan-2-ylmethyl)amino]propanoate
PubChem CID115536593
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Namemethyl 3-[1-cyanobutan-2-yl(oxolan-2-ylmethyl)amino]propanoate
SMILESCCC(CC#N)N(CCC(=O)OC)CC1CCCO1
InChIInChI=1S/C14H24N2O3/c1-3-12(6-8-15)16(9-7-14(17)18-2)11-13-5-4-10-19-13/h12-13H,3-7,9-11H2,1-2H3
InChIKeyMXFIQLFPAFTTLW-UHFFFAOYSA-N
XLogP1.72
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[oxolan-2-ylmethyl(propan-2-yl)amino]propanoate
CID 78960585
methyl 3-[2-methylpropyl(oxolan-2-ylmethyl)amino]propanoate
CID 60606291
methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl-(oxolan-2-ylmethyl)amino]propanoate
CID 115536657
methyl 3-[methyl(oxan-2-ylmethyl)amino]propanoate
CID 61233938
methyl 3-[(3-cyano-3-methylbutyl)-(oxolan-2-ylmethyl)amino]propanoate
CID 115536638
methyl 3-[2-methylpentanoyl(oxolan-2-ylmethyl)amino]propanoate
CID 78964716
methyl 4-[ethyl(oxolan-2-ylmethyl)amino]butanoate
CID 61434381
methyl 3-[3-methylbut-3-enyl(oxolan-2-ylmethyl)amino]propanoate
CID 114448994
methyl 3-[2-methylidenebutyl(oxolan-2-ylmethyl)amino]propanoate
CID 113330840
methyl 3-[3,3-dimethylbutanoyl(oxolan-2-ylmethyl)amino]propanoate
CID 78964270
methyl 3-[3-(dimethylamino)propyl-(oxolan-2-ylmethyl)amino]propanoate
CID 113237140
methyl 3-[3,3-dimethylbutyl(oxolan-2-ylmethyl)amino]propanoate
CID 78964574

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-cyanobutan-2-yl(oxolan-2-ylmethyl)amino]propanoate?
The IUPAC name of methyl 3-[1-cyanobutan-2-yl(oxolan-2-ylmethyl)amino]propanoate (CID 115536593) is methyl 3-[1-cyanobutan-2-yl(oxolan-2-ylmethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[1-cyanobutan-2-yl(oxolan-2-ylmethyl)amino]propanoate?
The canonical SMILES for methyl 3-[1-cyanobutan-2-yl(oxolan-2-ylmethyl)amino]propanoate is CCC(CC#N)N(CCC(=O)OC)CC1CCCO1.
What is the InChIKey of methyl 3-[1-cyanobutan-2-yl(oxolan-2-ylmethyl)amino]propanoate?
The InChIKey is MXFIQLFPAFTTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-3-12(6-8-15)16(9-7-14(17)18-2)11-13-5-4-10-19-13/h12-13H,3-7,9-11H2,1-2H3.
What are the key properties of methyl 3-[1-cyanobutan-2-yl(oxolan-2-ylmethyl)amino]propanoate?
methyl 3-[1-cyanobutan-2-yl(oxolan-2-ylmethyl)amino]propanoate has a molecular weight of 268.36 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-cyanobutan-2-yl(oxolan-2-ylmethyl)amino]propanoate is sourced from PubChem (CID 115536593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).