1-[(2S,5R)-2,5-dimethylpiperidin-1-yl]prop-2-en-1-one;ethane

C12H23NO — CID 161369093

IUPAC1-[(2S,5R)-2,5-dimethylpiperidin-1-yl]prop-2-en-1-one;ethane
SMILESC=CC(=O)N1C[C@H](C)CC[C@@H]1C.CC
InChIInChI=1S/C10H17NO.C2H6/c1-4-10(12)11-7-8(2)5-6-9(11)3;1-2/h4,8-9H,1,5-7H2,2-3H3;1-2H3/t8-,9+;/m1./s1
InChIKeyVQFLSTNMWHJCNJ-RJUBDTSPSA-N
MW197.32 g/mol
LogP2.85
Rot. Bonds1

About 1-[(2S,5R)-2,5-dimethylpiperidin-1-yl]prop-2-en-1-one;ethane

1-[(2S,5R)-2,5-dimethylpiperidin-1-yl]prop-2-en-1-one;ethane (PubChem CID 161369093) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 1-[(2S,5R)-2,5-dimethylpiperidin-1-yl]prop-2-en-1-one;ethane.

Molecular Properties

Compound Name1-[(2S,5R)-2,5-dimethylpiperidin-1-yl]prop-2-en-1-one;ethane
PubChem CID161369093
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name1-[(2S,5R)-2,5-dimethylpiperidin-1-yl]prop-2-en-1-one;ethane
SMILESC=CC(=O)N1C[C@H](C)CC[C@@H]1C.CC
InChIInChI=1S/C10H17NO.C2H6/c1-4-10(12)11-7-8(2)5-6-9(11)3;1-2/h4,8-9H,1,5-7H2,2-3H3;1-2H3/t8-,9+;/m1./s1
InChIKeyVQFLSTNMWHJCNJ-RJUBDTSPSA-N
XLogP2.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-5-ethyl-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 138539008
1-[(2S,5S)-5-(dimethylamino)-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 154991904
1-(2,5-dimethylpiperidin-1-yl)ethanone;ethane
CID 156753838
1-(4-iodo-2,5-dimethylpiperazin-1-yl)prop-2-en-1-one
CID 167185838
1-(2,5-dimethylpiperidin-1-yl)but-2-yn-1-one
CID 131067309
methane;1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 166466257
CID 157325729
CID 157325729
1-[2-methyl-4,5-di(propan-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 176827739
cyclohexyl-[(2R,5S)-2,5-dimethylpiperidin-1-yl]methanone
CID 145040393
methane;1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 145271377
1-[(2S,5R)-2,5-dimethylpiperidin-1-yl]-3-methylbutan-1-one
CID 118357209
1-(2-methyl-4-pyrrolidin-1-ylpyrrolidin-1-yl)prop-2-en-1-one;hydrochloride
CID 167986073

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-2,5-dimethylpiperidin-1-yl]prop-2-en-1-one;ethane?
The IUPAC name of 1-[(2S,5R)-2,5-dimethylpiperidin-1-yl]prop-2-en-1-one;ethane (CID 161369093) is 1-[(2S,5R)-2,5-dimethylpiperidin-1-yl]prop-2-en-1-one;ethane.
What is the SMILES notation for 1-[(2S,5R)-2,5-dimethylpiperidin-1-yl]prop-2-en-1-one;ethane?
The canonical SMILES for 1-[(2S,5R)-2,5-dimethylpiperidin-1-yl]prop-2-en-1-one;ethane is C=CC(=O)N1C[C@H](C)CC[C@@H]1C.CC.
What is the InChIKey of 1-[(2S,5R)-2,5-dimethylpiperidin-1-yl]prop-2-en-1-one;ethane?
The InChIKey is VQFLSTNMWHJCNJ-RJUBDTSPSA-N. The full InChI is InChI=1S/C10H17NO.C2H6/c1-4-10(12)11-7-8(2)5-6-9(11)3;1-2/h4,8-9H,1,5-7H2,2-3H3;1-2H3/t8-,9+;/m1./s1.
What are the key properties of 1-[(2S,5R)-2,5-dimethylpiperidin-1-yl]prop-2-en-1-one;ethane?
1-[(2S,5R)-2,5-dimethylpiperidin-1-yl]prop-2-en-1-one;ethane has a molecular weight of 197.32 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-2,5-dimethylpiperidin-1-yl]prop-2-en-1-one;ethane is sourced from PubChem (CID 161369093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).