tert-butyl 4-(1-amino-2-cyanoethylidene)piperidine-1-carboxylate

C13H21N3O2 — CID 91417206

IUPACtert-butyl 4-(1-amino-2-cyanoethylidene)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=C(N)CC#N)CC1
InChIInChI=1S/C13H21N3O2/c1-13(2,3)18-12(17)16-8-5-10(6-9-16)11(15)4-7-14/h4-6,8-9,15H2,1-3H3
InChIKeyDPQAVWOXXOIMGB-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.14
Rot. Bonds1

About tert-butyl 4-(1-amino-2-cyanoethylidene)piperidine-1-carboxylate

tert-butyl 4-(1-amino-2-cyanoethylidene)piperidine-1-carboxylate (PubChem CID 91417206) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl 4-(1-amino-2-cyanoethylidene)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-amino-2-cyanoethylidene)piperidine-1-carboxylate
PubChem CID91417206
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Nametert-butyl 4-(1-amino-2-cyanoethylidene)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=C(N)CC#N)CC1
InChIInChI=1S/C13H21N3O2/c1-13(2,3)18-12(17)16-8-5-10(6-9-16)11(15)4-7-14/h4-6,8-9,15H2,1-3H3
InChIKeyDPQAVWOXXOIMGB-UHFFFAOYSA-N
XLogP2.14
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 88986772
CID 88986772
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4-[bromo-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]benzoic acid
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tert-butyl 4-(cyanomethyl)-4-methoxypiperidine-1-carboxylate
CID 101392924
tert-butyl 4-(2-cyanoethanimidoyl)piperidine-1-carboxylate
CID 91097906
tert-butyl 4-(3-cyano-2-oxopropoxy)piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-amino-2-cyanoethylidene)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-amino-2-cyanoethylidene)piperidine-1-carboxylate (CID 91417206) is tert-butyl 4-(1-amino-2-cyanoethylidene)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-amino-2-cyanoethylidene)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-amino-2-cyanoethylidene)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=C(N)CC#N)CC1.
What is the InChIKey of tert-butyl 4-(1-amino-2-cyanoethylidene)piperidine-1-carboxylate?
The InChIKey is DPQAVWOXXOIMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-13(2,3)18-12(17)16-8-5-10(6-9-16)11(15)4-7-14/h4-6,8-9,15H2,1-3H3.
What are the key properties of tert-butyl 4-(1-amino-2-cyanoethylidene)piperidine-1-carboxylate?
tert-butyl 4-(1-amino-2-cyanoethylidene)piperidine-1-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-amino-2-cyanoethylidene)piperidine-1-carboxylate is sourced from PubChem (CID 91417206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).