tert-butyl 4-[[4-(3-cyano-4-pyridinyl)cyclohex-3-en-1-yl]oxymethyl]piperidine-1-carboxylate

C23H31N3O3 — CID 66554760

IUPACtert-butyl 4-[[4-(3-cyano-4-pyridinyl)cyclohex-3-en-1-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COC2CC=C(c3ccncc3C#N)CC2)CC1
InChIInChI=1S/C23H31N3O3/c1-23(2,3)29-22(27)26-12-9-17(10-13-26)16-28-20-6-4-18(5-7-20)21-8-11-25-15-19(21)14-24/h4,8,11,15,17,20H,5-7,9-10,12-13,16H2,1-3H3
InChIKeyNBXGJIPPGFVKFX-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.55
Rot. Bonds4

About tert-butyl 4-[[4-(3-cyano-4-pyridinyl)cyclohex-3-en-1-yl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[4-(3-cyano-4-pyridinyl)cyclohex-3-en-1-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 66554760) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is tert-butyl 4-[[4-(3-cyano-4-pyridinyl)cyclohex-3-en-1-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(3-cyano-4-pyridinyl)cyclohex-3-en-1-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID66554760
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Nametert-butyl 4-[[4-(3-cyano-4-pyridinyl)cyclohex-3-en-1-yl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COC2CC=C(c3ccncc3C#N)CC2)CC1
InChIInChI=1S/C23H31N3O3/c1-23(2,3)29-22(27)26-12-9-17(10-13-26)16-28-20-6-4-18(5-7-20)21-8-11-25-15-19(21)14-24/h4,8,11,15,17,20H,5-7,9-10,12-13,16H2,1-3H3
InChIKeyNBXGJIPPGFVKFX-UHFFFAOYSA-N
XLogP4.55
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[4-(3-cyano-4-pyridinyl)cyclohex-3-en-1-yl]oxymethyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(3-cyano-4-pyridinyl)cyclohex-3-en-1-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(3-cyano-4-pyridinyl)cyclohex-3-en-1-yl]oxymethyl]piperidine-1-carboxylate (CID 66554760) is tert-butyl 4-[[4-(3-cyano-4-pyridinyl)cyclohex-3-en-1-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(3-cyano-4-pyridinyl)cyclohex-3-en-1-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(3-cyano-4-pyridinyl)cyclohex-3-en-1-yl]oxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COC2CC=C(c3ccncc3C#N)CC2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(3-cyano-4-pyridinyl)cyclohex-3-en-1-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is NBXGJIPPGFVKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-23(2,3)29-22(27)26-12-9-17(10-13-26)16-28-20-6-4-18(5-7-20)21-8-11-25-15-19(21)14-24/h4,8,11,15,17,20H,5-7,9-10,12-13,16H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-(3-cyano-4-pyridinyl)cyclohex-3-en-1-yl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-(3-cyano-4-pyridinyl)cyclohex-3-en-1-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(3-cyano-4-pyridinyl)cyclohex-3-en-1-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 66554760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).