tert-butyl 3-[2-cyanoethyl(ethyl)amino]propanoate

C12H22N2O2 — CID 115669561

IUPACtert-butyl 3-[2-cyanoethyl(ethyl)amino]propanoate
SMILESCCN(CCC#N)CCC(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O2/c1-5-14(9-6-8-13)10-7-11(15)16-12(2,3)4/h5-7,9-10H2,1-4H3
InChIKeyVIEBCPQZPPGAND-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.95
Rot. Bonds6

About tert-butyl 3-[2-cyanoethyl(ethyl)amino]propanoate

tert-butyl 3-[2-cyanoethyl(ethyl)amino]propanoate (PubChem CID 115669561) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl 3-[2-cyanoethyl(ethyl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-cyanoethyl(ethyl)amino]propanoate
PubChem CID115669561
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nametert-butyl 3-[2-cyanoethyl(ethyl)amino]propanoate
SMILESCCN(CCC#N)CCC(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O2/c1-5-14(9-6-8-13)10-7-11(15)16-12(2,3)4/h5-7,9-10H2,1-4H3
InChIKeyVIEBCPQZPPGAND-UHFFFAOYSA-N
XLogP1.95
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[bis(cyanomethyl)amino]propanoate
CID 116662798
hydrazinyl 3-[2-cyanoethyl(ethyl)amino]propanoate
CID 66337129
tert-butyl 4-(diethylamino)butanoate
CID 122660980
methyl 3-[ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate
CID 62028503
3-[ethyl(3-methylbut-3-enyl)amino]propanenitrile
CID 114449033
methyl 3-[but-3-ynyl(ethyl)amino]propanoate
CID 62027913
tert-butyl 3-[bis(2-methylpropyl)amino]propanoate
CID 113226672
methyl 3-[(4-cyano-4-methylpentyl)-ethylamino]propanoate
CID 65254927
tert-butyl N-[6-[bis(2-cyanoethyl)amino]hexyl]carbamate
CID 59987226
3-[2-tert-butylsulfonylethyl(ethyl)amino]propanenitrile
CID 103722467
ethyl 2-[2-cyanoethyl(2,2-dimethylpropyl)amino]acetate
CID 56806573
3-[ethyl(2-methoxyethyl)amino]propanenitrile
CID 61448271

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-cyanoethyl(ethyl)amino]propanoate?
The IUPAC name of tert-butyl 3-[2-cyanoethyl(ethyl)amino]propanoate (CID 115669561) is tert-butyl 3-[2-cyanoethyl(ethyl)amino]propanoate.
What is the SMILES notation for tert-butyl 3-[2-cyanoethyl(ethyl)amino]propanoate?
The canonical SMILES for tert-butyl 3-[2-cyanoethyl(ethyl)amino]propanoate is CCN(CCC#N)CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[2-cyanoethyl(ethyl)amino]propanoate?
The InChIKey is VIEBCPQZPPGAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-5-14(9-6-8-13)10-7-11(15)16-12(2,3)4/h5-7,9-10H2,1-4H3.
What are the key properties of tert-butyl 3-[2-cyanoethyl(ethyl)amino]propanoate?
tert-butyl 3-[2-cyanoethyl(ethyl)amino]propanoate has a molecular weight of 226.32 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-cyanoethyl(ethyl)amino]propanoate is sourced from PubChem (CID 115669561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).