[(1S)-1,2-dimethylcyclohexa-2,5-dien-1-yl]-[(2R)-2-propylpyrrolidin-1-yl]methanone

C16H25NO — CID 14223619

IUPAC[(1S)-1,2-dimethylcyclohexa-2,5-dien-1-yl]-[(2R)-2-propylpyrrolidin-1-yl]methanone
SMILESCCC[C@@H]1CCCN1C(=O)[C@@]1(C)C=CCC=C1C
InChIInChI=1S/C16H25NO/c1-4-8-14-10-7-12-17(14)15(18)16(3)11-6-5-9-13(16)2/h6,9,11,14H,4-5,7-8,10,12H2,1-3H3/t14-,16+/m1/s1
InChIKeyZDZRRNYVUIEOSH-ZBFHGGJFSA-N
MW247.38 g/mol
LogP3.69
Rot. Bonds3

About [(1S)-1,2-dimethylcyclohexa-2,5-dien-1-yl]-[(2R)-2-propylpyrrolidin-1-yl]methanone

[(1S)-1,2-dimethylcyclohexa-2,5-dien-1-yl]-[(2R)-2-propylpyrrolidin-1-yl]methanone (PubChem CID 14223619) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is [(1S)-1,2-dimethylcyclohexa-2,5-dien-1-yl]-[(2R)-2-propylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(1S)-1,2-dimethylcyclohexa-2,5-dien-1-yl]-[(2R)-2-propylpyrrolidin-1-yl]methanone
PubChem CID14223619
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name[(1S)-1,2-dimethylcyclohexa-2,5-dien-1-yl]-[(2R)-2-propylpyrrolidin-1-yl]methanone
SMILESCCC[C@@H]1CCCN1C(=O)[C@@]1(C)C=CCC=C1C
InChIInChI=1S/C16H25NO/c1-4-8-14-10-7-12-17(14)15(18)16(3)11-6-5-9-13(16)2/h6,9,11,14H,4-5,7-8,10,12H2,1-3H3/t14-,16+/m1/s1
InChIKeyZDZRRNYVUIEOSH-ZBFHGGJFSA-N
XLogP3.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-N-(2,2,5-trimethylhex-4-enyl)acetamide
CID 1635953
2-Tert-butyl-2-azaspiro[4.5]deca-6,9-dien-3-one
CID 162419440
CID 162419816
CID 162419816
CID 162419817
CID 162419817
1-[(6S)-6-(cyclohexen-1-yl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-difluoro-2,2-dimethylbutan-1-one
CID 153217477
1-(8-Azabicyclo[3.2.1]oct-2-en-8-yl)-3,3-dimethylbutan-1-one
CID 73168728
1-(3-Propan-2-ylcyclohex-2-en-1-yl)pyrrolidin-2-one
CID 68051749
1-(2,2,5-Trimethylhex-4-en-3-yl)pyrrolidin-2-one
CID 70862659
2-(2-Allyl-6,6-dimethyl-cyclohexen-1-yl)-1-pyrrolidin-1-yl-ethanone
CID 89662240
CID 89734957
CID 89734957
1-(4-Propan-2-yl-2,3,3a,6,7,7a-hexahydroindol-1-yl)butan-1-one
CID 89933292
8-Methyl-2-(3-methylbutyl)-2-azaspiro[4.5]dec-7-en-1-one
CID 118971597

Frequently Asked Questions

What is the IUPAC name of [(1S)-1,2-dimethylcyclohexa-2,5-dien-1-yl]-[(2R)-2-propylpyrrolidin-1-yl]methanone?
The IUPAC name of [(1S)-1,2-dimethylcyclohexa-2,5-dien-1-yl]-[(2R)-2-propylpyrrolidin-1-yl]methanone (CID 14223619) is [(1S)-1,2-dimethylcyclohexa-2,5-dien-1-yl]-[(2R)-2-propylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [(1S)-1,2-dimethylcyclohexa-2,5-dien-1-yl]-[(2R)-2-propylpyrrolidin-1-yl]methanone?
The canonical SMILES for [(1S)-1,2-dimethylcyclohexa-2,5-dien-1-yl]-[(2R)-2-propylpyrrolidin-1-yl]methanone is CCC[C@@H]1CCCN1C(=O)[C@@]1(C)C=CCC=C1C.
What is the InChIKey of [(1S)-1,2-dimethylcyclohexa-2,5-dien-1-yl]-[(2R)-2-propylpyrrolidin-1-yl]methanone?
The InChIKey is ZDZRRNYVUIEOSH-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H25NO/c1-4-8-14-10-7-12-17(14)15(18)16(3)11-6-5-9-13(16)2/h6,9,11,14H,4-5,7-8,10,12H2,1-3H3/t14-,16+/m1/s1.
What are the key properties of [(1S)-1,2-dimethylcyclohexa-2,5-dien-1-yl]-[(2R)-2-propylpyrrolidin-1-yl]methanone?
[(1S)-1,2-dimethylcyclohexa-2,5-dien-1-yl]-[(2R)-2-propylpyrrolidin-1-yl]methanone has a molecular weight of 247.38 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1,2-dimethylcyclohexa-2,5-dien-1-yl]-[(2R)-2-propylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 14223619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).