(1R,4S)-4,7,7-trimethyl-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one

C20H31NO3 — CID 7187928

IUPAC(1R,4S)-4,7,7-trimethyl-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC1(C)C[C@H]2C[C@](C)(CN2C(=O)[C@]23CC[C@](C)(C(=O)O2)C3(C)C)C1
InChIInChI=1S/C20H31NO3/c1-16(2)9-13-10-18(5,11-16)12-21(13)14(22)20-8-7-19(6,15(23)24-20)17(20,3)4/h13H,7-12H2,1-6H3/t13-,18-,19+,20-/m0/s1
InChIKeyKUFRUMHEWLMNLW-JZOCTASASA-N
MW333.47 g/mol
LogP3.54
Rot. Bonds1

About (1R,4S)-4,7,7-trimethyl-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one

(1R,4S)-4,7,7-trimethyl-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one (PubChem CID 7187928) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is (1R,4S)-4,7,7-trimethyl-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1R,4S)-4,7,7-trimethyl-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one
PubChem CID7187928
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name(1R,4S)-4,7,7-trimethyl-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC1(C)C[C@H]2C[C@](C)(CN2C(=O)[C@]23CC[C@](C)(C(=O)O2)C3(C)C)C1
InChIInChI=1S/C20H31NO3/c1-16(2)9-13-10-18(5,11-16)12-21(13)14(22)20-8-7-19(6,15(23)24-20)17(20,3)4/h13H,7-12H2,1-6H3/t13-,18-,19+,20-/m0/s1
InChIKeyKUFRUMHEWLMNLW-JZOCTASASA-N
XLogP3.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,4S)-4,7,7-trimethyl-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,4R)-1,7,7-trimethyl-4-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]bicyclo[2.2.1]heptan-2-one
CID 50903359
(3-methylpyrrolidin-3-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 63143510
(1S,4R)-4,7,7-trimethyl-1-[4-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]piperazine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one
CID 98135831
(3-methylpyrrolidin-3-yl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone;hydrochloride
CID 119670140
1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl chloride
CID 54116057
ethane;1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 145255334
(1R,4S)-1-(azepane-1-carbonyl)-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 737378
(1S,4R)-1-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 27161117
(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
CID 719817
(1R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
CID 10145242
2-amino-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 7268032
4,7,7-trimethyl-1-(4-methylpiperazine-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one
CID 2974481

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-4,7,7-trimethyl-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1R,4S)-4,7,7-trimethyl-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one (CID 7187928) is (1R,4S)-4,7,7-trimethyl-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1R,4S)-4,7,7-trimethyl-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1R,4S)-4,7,7-trimethyl-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one is CC1(C)C[C@H]2C[C@](C)(CN2C(=O)[C@]23CC[C@](C)(C(=O)O2)C3(C)C)C1.
What is the InChIKey of (1R,4S)-4,7,7-trimethyl-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one?
The InChIKey is KUFRUMHEWLMNLW-JZOCTASASA-N. The full InChI is InChI=1S/C20H31NO3/c1-16(2)9-13-10-18(5,11-16)12-21(13)14(22)20-8-7-19(6,15(23)24-20)17(20,3)4/h13H,7-12H2,1-6H3/t13-,18-,19+,20-/m0/s1.
What are the key properties of (1R,4S)-4,7,7-trimethyl-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one?
(1R,4S)-4,7,7-trimethyl-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one has a molecular weight of 333.47 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-4,7,7-trimethyl-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 7187928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).