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

C10H18N2O2 — CID 62013597

IUPACmethyl 3-[1-cyanobutan-2-yl(methyl)amino]propanoate
SMILESCCC(CC#N)N(C)CCC(=O)OC
InChIInChI=1S/C10H18N2O2/c1-4-9(5-7-11)12(2)8-6-10(13)14-3/h9H,4-6,8H2,1-3H3
InChIKeyMCKXDFDWKIVPTR-UHFFFAOYSA-N
MW198.27 g/mol
LogP1.17
Rot. Bonds6

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

methyl 3-[1-cyanobutan-2-yl(methyl)amino]propanoate (PubChem CID 62013597) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is methyl 3-[1-cyanobutan-2-yl(methyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-cyanobutan-2-yl(methyl)amino]propanoate
PubChem CID62013597
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Namemethyl 3-[1-cyanobutan-2-yl(methyl)amino]propanoate
SMILESCCC(CC#N)N(C)CCC(=O)OC
InChIInChI=1S/C10H18N2O2/c1-4-9(5-7-11)12(2)8-6-10(13)14-3/h9H,4-6,8H2,1-3H3
InChIKeyMCKXDFDWKIVPTR-UHFFFAOYSA-N
XLogP1.17
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[1-cyanobutan-2-yl(oxolan-2-ylmethyl)amino]propanoate
CID 115536593
2-[1-cyanobutan-2-yl(methyl)amino]-N-propan-2-ylacetamide
CID 55208590
methyl 3-[methyl(pentan-2-yl)amino]propanoate
CID 43430775
3-[methyl(pentan-3-yl)amino]propanoic acid
CID 43571317
methyl 3-[[1-(diethylamino)-1-oxopropan-2-yl]-methylamino]propanoate
CID 62011281
methyl 2-[1-cyanopropyl(methyl)amino]acetate
CID 62026696
N-(2-cyanoethyl)-N-methyl-3-[methyl(pentan-3-yl)amino]propanamide
CID 43571057
ethyl 2-[(3-methoxy-3-oxopropyl)-methylamino]pentanoate
CID 83043139
methyl 3-[2-cyanobutanoyl(2-methoxyethyl)amino]propanoate
CID 113330459
methyl 3-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]propanoate
CID 63948089
methyl 4-[(2-cyano-1-phenylethyl)-methylamino]butanoate
CID 62778555
3-[1-hydroxybutan-2-yl(methyl)amino]propanoic acid
CID 82328726

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-cyanobutan-2-yl(methyl)amino]propanoate?
The IUPAC name of methyl 3-[1-cyanobutan-2-yl(methyl)amino]propanoate (CID 62013597) is methyl 3-[1-cyanobutan-2-yl(methyl)amino]propanoate.
What is the SMILES notation for methyl 3-[1-cyanobutan-2-yl(methyl)amino]propanoate?
The canonical SMILES for methyl 3-[1-cyanobutan-2-yl(methyl)amino]propanoate is CCC(CC#N)N(C)CCC(=O)OC.
What is the InChIKey of methyl 3-[1-cyanobutan-2-yl(methyl)amino]propanoate?
The InChIKey is MCKXDFDWKIVPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-4-9(5-7-11)12(2)8-6-10(13)14-3/h9H,4-6,8H2,1-3H3.
What are the key properties of methyl 3-[1-cyanobutan-2-yl(methyl)amino]propanoate?
methyl 3-[1-cyanobutan-2-yl(methyl)amino]propanoate has a molecular weight of 198.27 g/mol, XLogP of 1.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-cyanobutan-2-yl(methyl)amino]propanoate is sourced from PubChem (CID 62013597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).