methyl 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methylpropanoate

C13H23NO2 — CID 65320590

IUPACmethyl 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methylpropanoate
SMILESCOC(=O)C(C)CN1CCCC2CCCC21
InChIInChI=1S/C13H23NO2/c1-10(13(15)16-2)9-14-8-4-6-11-5-3-7-12(11)14/h10-12H,3-9H2,1-2H3
InChIKeyRTVQIILNQRCBFM-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.06
Rot. Bonds3

About methyl 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methylpropanoate

methyl 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methylpropanoate (PubChem CID 65320590) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is methyl 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methylpropanoate
PubChem CID65320590
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Namemethyl 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methylpropanoate
SMILESCOC(=O)C(C)CN1CCCC2CCCC21
InChIInChI=1S/C13H23NO2/c1-10(13(15)16-2)9-14-8-4-6-11-5-3-7-12(11)14/h10-12H,3-9H2,1-2H3
InChIKeyRTVQIILNQRCBFM-UHFFFAOYSA-N
XLogP2.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methylpropanoate with MolForge

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Related Compounds

methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(propan-2-ylamino)butanoate
CID 65324968
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylpropanehydrazide
CID 82752286
methyl 4-(2-cyclopentylpyrrolidin-1-yl)-2-(methylamino)butanoate
CID 63055166
methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(propylamino)butanoate
CID 65324539
3-(2-cyclopentylpyrrolidin-1-yl)-N'-hydroxy-2-methylpropanimidamide
CID 76928062
(2R)-1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)propan-2-ol
CID 103934975
methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(propylamino)butanoate
CID 63054403
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-3-methylbutan-1-amine
CID 65320352
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methyl-N-propan-2-ylpropan-1-amine
CID 65320192
methyl 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,2-dimethylpropanoate
CID 79620591
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methoxy-N-methylpropan-2-amine
CID 107505825
methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)butanoate
CID 65319761

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methylpropanoate?
The IUPAC name of methyl 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methylpropanoate (CID 65320590) is methyl 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methylpropanoate.
What is the SMILES notation for methyl 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methylpropanoate?
The canonical SMILES for methyl 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methylpropanoate is COC(=O)C(C)CN1CCCC2CCCC21.
What is the InChIKey of methyl 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methylpropanoate?
The InChIKey is RTVQIILNQRCBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-10(13(15)16-2)9-14-8-4-6-11-5-3-7-12(11)14/h10-12H,3-9H2,1-2H3.
What are the key properties of methyl 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methylpropanoate?
methyl 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methylpropanoate has a molecular weight of 225.33 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methylpropanoate is sourced from PubChem (CID 65320590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).