(1S,4R)-1,7,7-trimethyl-4-[(2S)-2-methylpiperidine-1-carbonyl]bicyclo[2.2.1]heptan-2-one

C17H27NO2 — CID 7082369

IUPAC(1S,4R)-1,7,7-trimethyl-4-[(2S)-2-methylpiperidine-1-carbonyl]bicyclo[2.2.1]heptan-2-one
SMILESC[C@H]1CCCCN1C(=O)[C@]12CC[C@](C)(C(=O)C1)C2(C)C
InChIInChI=1S/C17H27NO2/c1-12-7-5-6-10-18(12)14(20)17-9-8-16(4,13(19)11-17)15(17,2)3/h12H,5-11H2,1-4H3/t12-,16+,17-/m0/s1
InChIKeyYEGMPKMZVATEJJ-VUCTXSBTSA-N
MW277.41 g/mol
LogP3.17
Rot. Bonds1

About (1S,4R)-1,7,7-trimethyl-4-[(2S)-2-methylpiperidine-1-carbonyl]bicyclo[2.2.1]heptan-2-one

(1S,4R)-1,7,7-trimethyl-4-[(2S)-2-methylpiperidine-1-carbonyl]bicyclo[2.2.1]heptan-2-one (PubChem CID 7082369) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is (1S,4R)-1,7,7-trimethyl-4-[(2S)-2-methylpiperidine-1-carbonyl]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4R)-1,7,7-trimethyl-4-[(2S)-2-methylpiperidine-1-carbonyl]bicyclo[2.2.1]heptan-2-one
PubChem CID7082369
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name(1S,4R)-1,7,7-trimethyl-4-[(2S)-2-methylpiperidine-1-carbonyl]bicyclo[2.2.1]heptan-2-one
SMILESC[C@H]1CCCCN1C(=O)[C@]12CC[C@](C)(C(=O)C1)C2(C)C
InChIInChI=1S/C17H27NO2/c1-12-7-5-6-10-18(12)14(20)17-9-8-16(4,13(19)11-17)15(17,2)3/h12H,5-11H2,1-4H3/t12-,16+,17-/m0/s1
InChIKeyYEGMPKMZVATEJJ-VUCTXSBTSA-N
XLogP3.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,4R)-1,7,7-trimethyl-4-[(2S)-2-methylpiperidine-1-carbonyl]bicyclo[2.2.1]heptan-2-one with MolForge

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Related Compounds

(1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
CID 6933722
(1R,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6545332
(1S,4S)-4-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 50937796
(4-amino-1-bicyclo[2.2.2]octanyl)-(2-methylpiperidin-1-yl)methanone
CID 178203118
(1S,4S)-1,7,7-trimethyl-4-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
CID 98115733
[1-(4-methoxyphenyl)cyclopropyl]-(2-methylpiperidin-1-yl)methanone
CID 110485731
1-adamantyl-(2-methylpiperidin-1-yl)methanone
CID 2896597
1-(2-methylpiperidine-1-carbonyl)cyclohexane-1-carbonitrile
CID 61459107
[1-(aminomethyl)cyclobutyl]-(2-methylazepan-1-yl)methanone
CID 80599736
(5-methyl-3-phenyl-4H-1,2-oxazol-5-yl)-(2-methylpiperidin-1-yl)methanone
CID 91945972
(2S)-2-methylpiperidine-1-carbonyl chloride
CID 45081356
(3,5-dimethyl-1-adamantyl)-(2-methylpiperidin-1-yl)methanone
CID 112793031

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1,7,7-trimethyl-4-[(2S)-2-methylpiperidine-1-carbonyl]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4R)-1,7,7-trimethyl-4-[(2S)-2-methylpiperidine-1-carbonyl]bicyclo[2.2.1]heptan-2-one (CID 7082369) is (1S,4R)-1,7,7-trimethyl-4-[(2S)-2-methylpiperidine-1-carbonyl]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4R)-1,7,7-trimethyl-4-[(2S)-2-methylpiperidine-1-carbonyl]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4R)-1,7,7-trimethyl-4-[(2S)-2-methylpiperidine-1-carbonyl]bicyclo[2.2.1]heptan-2-one is C[C@H]1CCCCN1C(=O)[C@]12CC[C@](C)(C(=O)C1)C2(C)C.
What is the InChIKey of (1S,4R)-1,7,7-trimethyl-4-[(2S)-2-methylpiperidine-1-carbonyl]bicyclo[2.2.1]heptan-2-one?
The InChIKey is YEGMPKMZVATEJJ-VUCTXSBTSA-N. The full InChI is InChI=1S/C17H27NO2/c1-12-7-5-6-10-18(12)14(20)17-9-8-16(4,13(19)11-17)15(17,2)3/h12H,5-11H2,1-4H3/t12-,16+,17-/m0/s1.
What are the key properties of (1S,4R)-1,7,7-trimethyl-4-[(2S)-2-methylpiperidine-1-carbonyl]bicyclo[2.2.1]heptan-2-one?
(1S,4R)-1,7,7-trimethyl-4-[(2S)-2-methylpiperidine-1-carbonyl]bicyclo[2.2.1]heptan-2-one has a molecular weight of 277.41 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1,7,7-trimethyl-4-[(2S)-2-methylpiperidine-1-carbonyl]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 7082369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).