tert-butyl 2-[1-cyanopropan-2-yl(methyl)amino]propanoate

C12H22N2O2 — CID 66338517

IUPACtert-butyl 2-[1-cyanopropan-2-yl(methyl)amino]propanoate
SMILESCC(CC#N)N(C)C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O2/c1-9(7-8-13)14(6)10(2)11(15)16-12(3,4)5/h9-10H,7H2,1-6H3
InChIKeyHJXRSUSOSLNLQO-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.95
Rot. Bonds4

About tert-butyl 2-[1-cyanopropan-2-yl(methyl)amino]propanoate

tert-butyl 2-[1-cyanopropan-2-yl(methyl)amino]propanoate (PubChem CID 66338517) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl 2-[1-cyanopropan-2-yl(methyl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[1-cyanopropan-2-yl(methyl)amino]propanoate
PubChem CID66338517
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nametert-butyl 2-[1-cyanopropan-2-yl(methyl)amino]propanoate
SMILESCC(CC#N)N(C)C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O2/c1-9(7-8-13)14(6)10(2)11(15)16-12(3,4)5/h9-10H,7H2,1-6H3
InChIKeyHJXRSUSOSLNLQO-UHFFFAOYSA-N
XLogP1.95
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-cyanopropan-2-yl(methyl)amino]propanoate?
The IUPAC name of tert-butyl 2-[1-cyanopropan-2-yl(methyl)amino]propanoate (CID 66338517) is tert-butyl 2-[1-cyanopropan-2-yl(methyl)amino]propanoate.
What is the SMILES notation for tert-butyl 2-[1-cyanopropan-2-yl(methyl)amino]propanoate?
The canonical SMILES for tert-butyl 2-[1-cyanopropan-2-yl(methyl)amino]propanoate is CC(CC#N)N(C)C(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[1-cyanopropan-2-yl(methyl)amino]propanoate?
The InChIKey is HJXRSUSOSLNLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-9(7-8-13)14(6)10(2)11(15)16-12(3,4)5/h9-10H,7H2,1-6H3.
What are the key properties of tert-butyl 2-[1-cyanopropan-2-yl(methyl)amino]propanoate?
tert-butyl 2-[1-cyanopropan-2-yl(methyl)amino]propanoate has a molecular weight of 226.32 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-cyanopropan-2-yl(methyl)amino]propanoate is sourced from PubChem (CID 66338517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).