6-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid

C17H25NO3 — CID 114459822

IUPAC6-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)(C)C1=CCN(C(=O)C2CC=CCC2C(=O)O)CC1
InChIInChI=1S/C17H25NO3/c1-17(2,3)12-8-10-18(11-9-12)15(19)13-6-4-5-7-14(13)16(20)21/h4-5,8,13-14H,6-7,9-11H2,1-3H3,(H,20,21)
InChIKeyBICKEHJHBMSFDA-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.86
Rot. Bonds2

About 6-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid

6-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 114459822) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 6-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID114459822
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name6-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)(C)C1=CCN(C(=O)C2CC=CCC2C(=O)O)CC1
InChIInChI=1S/C17H25NO3/c1-17(2,3)12-8-10-18(11-9-12)15(19)13-6-4-5-7-14(13)16(20)21/h4-5,8,13-14H,6-7,9-11H2,1-3H3,(H,20,21)
InChIKeyBICKEHJHBMSFDA-UHFFFAOYSA-N
XLogP2.86
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-cyclobutylmethanone
CID 130310982
7-azabicyclo[2.2.1]heptan-2-yl-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114459904
(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-[4-(methylamino)oxolan-3-yl]methanone
CID 114459929
3-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 114460633
(1R,6R)-6-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 124721960
4-tert-butyl-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 115774578
2-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclobutane-1-carboxylic acid
CID 120976930
1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one
CID 121450240
5-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)piperidin-2-one
CID 115776440
(1S,6R)-6-(piperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 34173784
2-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 114408103
(4-amino-1,2,5-oxadiazol-3-yl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114459992

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid (CID 114459822) is 6-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid is CC(C)(C)C1=CCN(C(=O)C2CC=CCC2C(=O)O)CC1.
What is the InChIKey of 6-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is BICKEHJHBMSFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-17(2,3)12-8-10-18(11-9-12)15(19)13-6-4-5-7-14(13)16(20)21/h4-5,8,13-14H,6-7,9-11H2,1-3H3,(H,20,21).
What are the key properties of 6-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid?
6-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 114459822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).