tert-butyl (3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C13H22N2O4 — CID 124559969

IUPACtert-butyl (3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)C[C@H](C#N)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O4/c1-12(2,3)18-10(16)7-9(8-14)15-11(17)19-13(4,5)6/h9H,7H2,1-6H3,(H,15,17)/t9-/m1/s1
InChIKeyYHQGGLCCSOSZCJ-SECBINFHSA-N
MW270.33 g/mol
LogP2.14
Rot. Bonds3

About tert-butyl (3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

tert-butyl (3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 124559969) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is tert-butyl (3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID124559969
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Nametert-butyl (3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)C[C@H](C#N)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H22N2O4/c1-12(2,3)18-10(16)7-9(8-14)15-11(17)19-13(4,5)6/h9H,7H2,1-6H3,(H,15,17)/t9-/m1/s1
InChIKeyYHQGGLCCSOSZCJ-SECBINFHSA-N
XLogP2.14
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86688754
tert-butyl N-[(1S)-1-cyano-3,3-dimethylbutyl]carbamate
CID 129050700
tert-butyl N-[(1S)-1-cyanopentyl]carbamate
CID 22881859
sodium;boranuide;tert-butyl (3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 173145039
tert-butyl N-[1-cyano-3-(methylcarbamoyl)pentyl]carbamate
CID 157044310
(3R)-5-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 131637281
tert-butyl (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 11594439
tert-butyl N-[(1S)-1-cyano-2-(4-methylphenyl)ethyl]carbamate
CID 138645608
tert-butyl N-(1-cyano-1-hydroxypropan-2-yl)carbamate
CID 545704
tert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate
CID 58241875
tert-butyl N-[2-(5-bromothiophen-2-yl)-1-cyanoethyl]carbamate
CID 175406192
tert-butyl (3R)-3-[(1-cyanopropylamino)methyl]hexanoate
CID 172719405

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of tert-butyl (3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 124559969) is tert-butyl (3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for tert-butyl (3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for tert-butyl (3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)C[C@H](C#N)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is YHQGGLCCSOSZCJ-SECBINFHSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-12(2,3)18-10(16)7-9(8-14)15-11(17)19-13(4,5)6/h9H,7H2,1-6H3,(H,15,17)/t9-/m1/s1.
What are the key properties of tert-butyl (3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
tert-butyl (3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 270.33 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 124559969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).