1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-pyrrolidin-3-ylethanone

C15H26N2O — CID 114460026

IUPAC1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-pyrrolidin-3-ylethanone
SMILESCC(C)(C)C1=CCN(C(=O)CC2CCNC2)CC1
InChIInChI=1S/C15H26N2O/c1-15(2,3)13-5-8-17(9-6-13)14(18)10-12-4-7-16-11-12/h5,12,16H,4,6-11H2,1-3H3
InChIKeyMYEDBIUTZZKFDA-UHFFFAOYSA-N
MW250.39 g/mol
LogP2.19
Rot. Bonds2

About 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-pyrrolidin-3-ylethanone

1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-pyrrolidin-3-ylethanone (PubChem CID 114460026) has the molecular formula C15H26N2O and a molecular weight of 250.39 g/mol. Its IUPAC name is 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-pyrrolidin-3-ylethanone.

Molecular Properties

Compound Name1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-pyrrolidin-3-ylethanone
PubChem CID114460026
Molecular FormulaC15H26N2O
Molecular Weight250.39 g/mol
Exact Mass250.20
IUPAC Name1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-pyrrolidin-3-ylethanone
SMILESCC(C)(C)C1=CCN(C(=O)CC2CCNC2)CC1
InChIInChI=1S/C15H26N2O/c1-15(2,3)13-5-8-17(9-6-13)14(18)10-12-4-7-16-11-12/h5,12,16H,4,6-11H2,1-3H3
InChIKeyMYEDBIUTZZKFDA-UHFFFAOYSA-N
XLogP2.19
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 52.19
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

2-[(3E)-4-methyl-3-hexen-1-yl]-2,7-diazaspiro[4.5]decan-6-one
CID 72922392
(3-propan-2-ylpyrrolidin-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 106981339
2-pyrrolidin-3-yl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 113591650
(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 114459950
(3-ethylpyrrolidin-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114489772
(3-propylpyrrolidin-3-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114489810
3-pyrrolidin-3-yl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 114489826
8-[(4Z)-Hept-4-EN-1-YL]-2,8-diazaspiro[4.5]decan-3-one
CID 50956744
3a,6,7-trimethyl-3,6,7,7a-tetrahydro-2H-isoindol-1-one
CID 54387723
(3aS,4S,5S,7aS)-4,5,7,7a-tetramethyl-3,3a,4,5-tetrahydro-2H-isoindol-1-one
CID 58952483
4-But-2-enylidene-3-(cyclohexa-1,5-dien-1-ylmethyl)pyrrolidin-2-one
CID 123720971
2-[(3S)-1-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]pyrrolidin-3-yl]-N,2-dimethylpropanamide
CID 140637369

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-pyrrolidin-3-ylethanone?
The IUPAC name of 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-pyrrolidin-3-ylethanone (CID 114460026) is 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-pyrrolidin-3-ylethanone.
What is the SMILES notation for 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-pyrrolidin-3-ylethanone?
The canonical SMILES for 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-pyrrolidin-3-ylethanone is CC(C)(C)C1=CCN(C(=O)CC2CCNC2)CC1.
What is the InChIKey of 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-pyrrolidin-3-ylethanone?
The InChIKey is MYEDBIUTZZKFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O/c1-15(2,3)13-5-8-17(9-6-13)14(18)10-12-4-7-16-11-12/h5,12,16H,4,6-11H2,1-3H3.
What are the key properties of 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-pyrrolidin-3-ylethanone?
1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-pyrrolidin-3-ylethanone has a molecular weight of 250.39 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-2-pyrrolidin-3-ylethanone is sourced from PubChem (CID 114460026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).