(1S,5R)-2-heptyl-8-methyl-8-azabicyclo[3.2.1]octan-3-one

C15H27NO — CID 102234246

IUPAC(1S,5R)-2-heptyl-8-methyl-8-azabicyclo[3.2.1]octan-3-one
SMILESCCCCCCCC1C(=O)C[C@H]2CC[C@@H]1N2C
InChIInChI=1S/C15H27NO/c1-3-4-5-6-7-8-13-14-10-9-12(16(14)2)11-15(13)17/h12-14H,3-11H2,1-2H3/t12-,13?,14+/m1/s1
InChIKeyVDFWDSPRTXMBOJ-YIOYIWSBSA-N
MW237.39 g/mol
LogP3.40
Rot. Bonds6

About (1S,5R)-2-heptyl-8-methyl-8-azabicyclo[3.2.1]octan-3-one

(1S,5R)-2-heptyl-8-methyl-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 102234246) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is (1S,5R)-2-heptyl-8-methyl-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1S,5R)-2-heptyl-8-methyl-8-azabicyclo[3.2.1]octan-3-one
PubChem CID102234246
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Name(1S,5R)-2-heptyl-8-methyl-8-azabicyclo[3.2.1]octan-3-one
SMILESCCCCCCCC1C(=O)C[C@H]2CC[C@@H]1N2C
InChIInChI=1S/C15H27NO/c1-3-4-5-6-7-8-13-14-10-9-12(16(14)2)11-15(13)17/h12-14H,3-11H2,1-2H3/t12-,13?,14+/m1/s1
InChIKeyVDFWDSPRTXMBOJ-YIOYIWSBSA-N
XLogP3.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Tropinone
CID 446337
Npc164516
CID 79038
8-Ethyl-8-azabicyclo(3.2.1)octan-3-one
CID 272957
1-(3-Cyclohexyl-8-methyl-8-aza-bicyclo[3.2.1]oct-2-yl)-propan-1-one
CID 44458599
1-(3-Ethyl-8-methyl-8-aza-bicyclo[3.2.1]oct-2-yl)-propan-1-one
CID 44458623
8-Propyl-8-azabicyclo[3.2.1]octan-3-one
CID 23383579
2,8-Dimethyl-8-azabicyclo[3.2.1]octan-3-one
CID 54521676
1-[(2R,4S)-1-methyl-4-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolidin-2-yl]propan-2-one
CID 162875802
8-Methyl-8-azabicyclo(4.3.1)decan-10-one
CID 541485
8-Isopropyl-3-nortropanone
CID 51416810
2-(1-Methylpyrrolidin-2-yl)cyclohexan-1-one
CID 71683276
2-Methyl-8-azabicyclo[3.2.1]octan-3-one hydrochloride
CID 126836149

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-2-heptyl-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1S,5R)-2-heptyl-8-methyl-8-azabicyclo[3.2.1]octan-3-one (CID 102234246) is (1S,5R)-2-heptyl-8-methyl-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1S,5R)-2-heptyl-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1S,5R)-2-heptyl-8-methyl-8-azabicyclo[3.2.1]octan-3-one is CCCCCCCC1C(=O)C[C@H]2CC[C@@H]1N2C.
What is the InChIKey of (1S,5R)-2-heptyl-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is VDFWDSPRTXMBOJ-YIOYIWSBSA-N. The full InChI is InChI=1S/C15H27NO/c1-3-4-5-6-7-8-13-14-10-9-12(16(14)2)11-15(13)17/h12-14H,3-11H2,1-2H3/t12-,13?,14+/m1/s1.
What are the key properties of (1S,5R)-2-heptyl-8-methyl-8-azabicyclo[3.2.1]octan-3-one?
(1S,5R)-2-heptyl-8-methyl-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 237.39 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-heptyl-8-methyl-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 102234246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).