(1S,2R,3R,4R)-7,7-dimethyl-5-oxo-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3-carbaldehyde

C10H13NO3 — CID 131196251

IUPAC(1S,2R,3R,4R)-7,7-dimethyl-5-oxo-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3-carbaldehyde
SMILESCC1(C)OC[C@@H]2[C@@H]3[C@@H](C=O)[C@@H]3C(=O)N21
InChIInChI=1S/C10H13NO3/c1-10(2)11-6(4-14-10)7-5(3-12)8(7)9(11)13/h3,5-8H,4H2,1-2H3/t5-,6-,7+,8+/m1/s1
InChIKeyYFMDXMQTDKUSHN-NGJRWZKOSA-N
MW195.22 g/mol
LogP0.02
Rot. Bonds1

About (1S,2R,3R,4R)-7,7-dimethyl-5-oxo-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3-carbaldehyde

(1S,2R,3R,4R)-7,7-dimethyl-5-oxo-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3-carbaldehyde (PubChem CID 131196251) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is (1S,2R,3R,4R)-7,7-dimethyl-5-oxo-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3-carbaldehyde.

Molecular Properties

Compound Name(1S,2R,3R,4R)-7,7-dimethyl-5-oxo-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3-carbaldehyde
PubChem CID131196251
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name(1S,2R,3R,4R)-7,7-dimethyl-5-oxo-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3-carbaldehyde
SMILESCC1(C)OC[C@@H]2[C@@H]3[C@@H](C=O)[C@@H]3C(=O)N21
InChIInChI=1S/C10H13NO3/c1-10(2)11-6(4-14-10)7-5(3-12)8(7)9(11)13/h3,5-8H,4H2,1-2H3/t5-,6-,7+,8+/m1/s1
InChIKeyYFMDXMQTDKUSHN-NGJRWZKOSA-N
XLogP0.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,4R)-7,7-dimethyl-5-oxo-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3-carbaldehyde with MolForge

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Launch Full Analysis

Related Compounds

(1R,2R,4S,7S)-7-tert-butyl-1-methyl-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 370889
1-Fluoro-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 142031233
(1R,2S,4R,7S)-7-tert-butyl-1,3,3-trimethyl-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 10399283
(1R,2R,4S,7S)-7-tert-butyl-1,3,3-trimethyl-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 14309613
(1S,2R,3R,4S)-3-ethenyl-7,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 134982686
7-Tert-butyl-1-methyl-9-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 495141
7,7-Dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 15601878
(1S,2S,4R)-7,7-dimethylspiro[8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3,1'-cyclopropane]-5-one
CID 58799916
(1S,2R)-7,7-dimethylspiro[8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3,1'-cyclopropane]-5-one
CID 58799975
(1S,2S)-7,7-dimethylspiro[8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3,1'-cyclopropane]-5-one
CID 58821615
(1S,2R,4S)-7,7-dimethylspiro[8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3,1'-cyclopropane]-5-one
CID 58845678
(1R,2S,4R,7S)-2,7-dimethyl-8-oxa-6-azatricyclo[4.3.0.02,4]nonan-5-one
CID 59074997

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-7,7-dimethyl-5-oxo-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3-carbaldehyde?
The IUPAC name of (1S,2R,3R,4R)-7,7-dimethyl-5-oxo-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3-carbaldehyde (CID 131196251) is (1S,2R,3R,4R)-7,7-dimethyl-5-oxo-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3-carbaldehyde.
What is the SMILES notation for (1S,2R,3R,4R)-7,7-dimethyl-5-oxo-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3-carbaldehyde?
The canonical SMILES for (1S,2R,3R,4R)-7,7-dimethyl-5-oxo-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3-carbaldehyde is CC1(C)OC[C@@H]2[C@@H]3[C@@H](C=O)[C@@H]3C(=O)N21.
What is the InChIKey of (1S,2R,3R,4R)-7,7-dimethyl-5-oxo-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3-carbaldehyde?
The InChIKey is YFMDXMQTDKUSHN-NGJRWZKOSA-N. The full InChI is InChI=1S/C10H13NO3/c1-10(2)11-6(4-14-10)7-5(3-12)8(7)9(11)13/h3,5-8H,4H2,1-2H3/t5-,6-,7+,8+/m1/s1.
What are the key properties of (1S,2R,3R,4R)-7,7-dimethyl-5-oxo-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3-carbaldehyde?
(1S,2R,3R,4R)-7,7-dimethyl-5-oxo-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3-carbaldehyde has a molecular weight of 195.22 g/mol, XLogP of 0.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-7,7-dimethyl-5-oxo-8-oxa-6-azatricyclo[4.3.0.02,4]nonane-3-carbaldehyde is sourced from PubChem (CID 131196251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).