tert-butyl 2-(6-methylcyclohexa-2,4-dien-1-yl)-4-oxopiperidine-1-carboxylate

C17H25NO3 — CID 71227971

IUPACtert-butyl 2-(6-methylcyclohexa-2,4-dien-1-yl)-4-oxopiperidine-1-carboxylate
SMILESCC1C=CC=CC1C1CC(=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO3/c1-12-7-5-6-8-14(12)15-11-13(19)9-10-18(15)16(20)21-17(2,3)4/h5-8,12,14-15H,9-11H2,1-4H3
InChIKeyOSHZSINWLFGOLL-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.33
Rot. Bonds1

About tert-butyl 2-(6-methylcyclohexa-2,4-dien-1-yl)-4-oxopiperidine-1-carboxylate

tert-butyl 2-(6-methylcyclohexa-2,4-dien-1-yl)-4-oxopiperidine-1-carboxylate (PubChem CID 71227971) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is tert-butyl 2-(6-methylcyclohexa-2,4-dien-1-yl)-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(6-methylcyclohexa-2,4-dien-1-yl)-4-oxopiperidine-1-carboxylate
PubChem CID71227971
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nametert-butyl 2-(6-methylcyclohexa-2,4-dien-1-yl)-4-oxopiperidine-1-carboxylate
SMILESCC1C=CC=CC1C1CC(=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO3/c1-12-7-5-6-8-14(12)15-11-13(19)9-10-18(15)16(20)21-17(2,3)4/h5-8,12,14-15H,9-11H2,1-4H3
InChIKeyOSHZSINWLFGOLL-UHFFFAOYSA-N
XLogP3.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-methylcyclohexa-2,4-dien-1-yl)-4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(6-methylcyclohexa-2,4-dien-1-yl)-4-oxopiperidine-1-carboxylate (CID 71227971) is tert-butyl 2-(6-methylcyclohexa-2,4-dien-1-yl)-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(6-methylcyclohexa-2,4-dien-1-yl)-4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(6-methylcyclohexa-2,4-dien-1-yl)-4-oxopiperidine-1-carboxylate is CC1C=CC=CC1C1CC(=O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(6-methylcyclohexa-2,4-dien-1-yl)-4-oxopiperidine-1-carboxylate?
The InChIKey is OSHZSINWLFGOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12-7-5-6-8-14(12)15-11-13(19)9-10-18(15)16(20)21-17(2,3)4/h5-8,12,14-15H,9-11H2,1-4H3.
What are the key properties of tert-butyl 2-(6-methylcyclohexa-2,4-dien-1-yl)-4-oxopiperidine-1-carboxylate?
tert-butyl 2-(6-methylcyclohexa-2,4-dien-1-yl)-4-oxopiperidine-1-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-methylcyclohexa-2,4-dien-1-yl)-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 71227971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).