tert-butyl (3S)-3-(2-cyanoacetyl)piperidine-1-carboxylate

C13H20N2O3 — CID 1448007

IUPACtert-butyl (3S)-3-(2-cyanoacetyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C(=O)CC#N)C1
InChIInChI=1S/C13H20N2O3/c1-13(2,3)18-12(17)15-8-4-5-10(9-15)11(16)6-7-14/h10H,4-6,8-9H2,1-3H3/t10-/m0/s1
InChIKeyJAZKIHRZCJYSKE-JTQLQIEISA-N
MW252.31 g/mol
LogP2.12
Rot. Bonds2

About tert-butyl (3S)-3-(2-cyanoacetyl)piperidine-1-carboxylate

tert-butyl (3S)-3-(2-cyanoacetyl)piperidine-1-carboxylate (PubChem CID 1448007) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is tert-butyl (3S)-3-(2-cyanoacetyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(2-cyanoacetyl)piperidine-1-carboxylate
PubChem CID1448007
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Nametert-butyl (3S)-3-(2-cyanoacetyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](C(=O)CC#N)C1
InChIInChI=1S/C13H20N2O3/c1-13(2,3)18-12(17)15-8-4-5-10(9-15)11(16)6-7-14/h10H,4-6,8-9H2,1-3H3/t10-/m0/s1
InChIKeyJAZKIHRZCJYSKE-JTQLQIEISA-N
XLogP2.12
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(2-aminoacetyl)piperidine-1-carboxylate
CID 82386816
tert-butyl 3-(2-aminoacetyl)azepane-1-carboxylate
CID 83488550
tert-butyl 3-pentanoylpiperidine-1-carboxylate
CID 82092945
tert-butyl (3S)-3-(2,2-dicyano-1-methoxyethenyl)piperidine-1-carboxylate
CID 93481128
tert-butyl 3-(2-methylsulfonylacetyl)piperidine-1-carboxylate
CID 53485471
methylidene-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-3-oxopropanoyl]oxidanium
CID 58853396
tert-butyl (2S)-2-(2-cyanoacetyl)pyrrolidine-1-carboxylate
CID 73424848
tert-butyl (3S)-3-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
CID 95566430
tert-butyl (3R)-3-oxaldehydoylpiperidine-1-carboxylate
CID 171085627
tert-butyl 3-(4-methylbenzoyl)piperidine-1-carboxylate
CID 122200685
potassium methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]azanide
CID 142544940
[amino-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methylidene]azanium chloride
CID 86767264

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(2-cyanoacetyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(2-cyanoacetyl)piperidine-1-carboxylate (CID 1448007) is tert-butyl (3S)-3-(2-cyanoacetyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(2-cyanoacetyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(2-cyanoacetyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](C(=O)CC#N)C1.
What is the InChIKey of tert-butyl (3S)-3-(2-cyanoacetyl)piperidine-1-carboxylate?
The InChIKey is JAZKIHRZCJYSKE-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N2O3/c1-13(2,3)18-12(17)15-8-4-5-10(9-15)11(16)6-7-14/h10H,4-6,8-9H2,1-3H3/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(2-cyanoacetyl)piperidine-1-carboxylate?
tert-butyl (3S)-3-(2-cyanoacetyl)piperidine-1-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(2-cyanoacetyl)piperidine-1-carboxylate is sourced from PubChem (CID 1448007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).