2-(7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl)acetaldehyde

C11H19NO2 — CID 164651652

IUPAC2-(7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl)acetaldehyde
SMILESCC1(C)C(O)C2CCCN(CC=O)C21
InChIInChI=1S/C11H19NO2/c1-11(2)9-8(10(11)14)4-3-5-12(9)6-7-13/h7-10,14H,3-6H2,1-2H3
InChIKeyYIYMUGYXEANPCG-UHFFFAOYSA-N
MW197.28 g/mol
LogP0.67
Rot. Bonds2

About 2-(7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl)acetaldehyde

2-(7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl)acetaldehyde (PubChem CID 164651652) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 2-(7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl)acetaldehyde.

Molecular Properties

Compound Name2-(7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl)acetaldehyde
PubChem CID164651652
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name2-(7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl)acetaldehyde
SMILESCC1(C)C(O)C2CCCN(CC=O)C21
InChIInChI=1S/C11H19NO2/c1-11(2)9-8(10(11)14)4-3-5-12(9)6-7-13/h7-10,14H,3-6H2,1-2H3
InChIKeyYIYMUGYXEANPCG-UHFFFAOYSA-N
XLogP0.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminoethyl)-8,8-dimethyl-2-azabicyclo[4.2.0]octan-7-ol
CID 164653123
2-(2-bromopyrrolidin-1-yl)acetaldehyde
CID 87887504
1-(2-oxoethyl)pyrrolidine-2-carboxamide
CID 62051378
5-[[(1R,6S,7S)-7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 167986052
2-(2-propylpiperidin-1-yl)acetaldehyde
CID 83056562
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)acetaldehyde
CID 82749846
2-(4-ethyl-2-methyl-1,4-diazepan-1-yl)acetaldehyde
CID 130648670
2-[3-(methylaminomethyl)piperidin-1-yl]acetaldehyde
CID 62031139
2-(2,3,4-trimethylpiperidin-1-yl)acetaldehyde
CID 54304870
3-(1-ethylpyrrolidin-2-yl)but-3-enal
CID 117268517
(2S)-2-methyl-1-prop-2-enylpyrrolidine
CID 124507016
2-[(3R)-3-hydroxypyrrolidin-1-yl]acetaldehyde
CID 90692786

Frequently Asked Questions

What is the IUPAC name of 2-(7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl)acetaldehyde?
The IUPAC name of 2-(7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl)acetaldehyde (CID 164651652) is 2-(7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl)acetaldehyde.
What is the SMILES notation for 2-(7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl)acetaldehyde?
The canonical SMILES for 2-(7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl)acetaldehyde is CC1(C)C(O)C2CCCN(CC=O)C21.
What is the InChIKey of 2-(7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl)acetaldehyde?
The InChIKey is YIYMUGYXEANPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-11(2)9-8(10(11)14)4-3-5-12(9)6-7-13/h7-10,14H,3-6H2,1-2H3.
What are the key properties of 2-(7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl)acetaldehyde?
2-(7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl)acetaldehyde has a molecular weight of 197.28 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-hydroxy-8,8-dimethyl-2-azabicyclo[4.2.0]octan-2-yl)acetaldehyde is sourced from PubChem (CID 164651652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).