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

C14H25NO2 — CID 79620591

IUPACmethyl 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CN1CCCC2CCCC21
InChIInChI=1S/C14H25NO2/c1-14(2,13(16)17-3)10-15-9-5-7-11-6-4-8-12(11)15/h11-12H,4-10H2,1-3H3
InChIKeyFLZAYOVRLGNBEO-UHFFFAOYSA-N
MW239.36 g/mol
LogP2.45
Rot. Bonds3

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

methyl 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,2-dimethylpropanoate (PubChem CID 79620591) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is methyl 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,2-dimethylpropanoate
PubChem CID79620591
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Namemethyl 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CN1CCCC2CCCC21
InChIInChI=1S/C14H25NO2/c1-14(2,13(16)17-3)10-15-9-5-7-11-6-4-8-12(11)15/h11-12H,4-10H2,1-3H3
InChIKeyFLZAYOVRLGNBEO-UHFFFAOYSA-N
XLogP2.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

methyl 3-(2,3-dimethylpiperidin-1-yl)-2,2-dimethylpropanoate
CID 79621228
methyl 2,2-dimethyl-3-(2-propan-2-ylpyrrolidin-1-yl)propanoate
CID 79621399
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,2-dimethyl-1-phenylpropan-1-one
CID 65324305
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-2-methylpropanoic acid
CID 65324915
methyl 3-[2-(2-hydroxyethyl)piperidin-1-yl]-2,2-dimethylpropanoate
CID 79624536
methyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-methylpentanoate
CID 102728042
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2,2-dimethylpropanoic acid
CID 82750528
methyl 3-(2-acetylpiperidin-1-yl)-2,2-dimethylpropanoate
CID 79624509
methyl 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methylpropanoate
CID 65320590
methyl 2,2-dimethyl-3-[2-(2-oxopropyl)piperidin-1-yl]propanoate
CID 79624007
methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)butanoate
CID 65319761
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propan-2-ylamino)propanoic acid
CID 102728025

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,2-dimethylpropanoate (CID 79620591) is methyl 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)CN1CCCC2CCCC21.
What is the InChIKey of methyl 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,2-dimethylpropanoate?
The InChIKey is FLZAYOVRLGNBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-14(2,13(16)17-3)10-15-9-5-7-11-6-4-8-12(11)15/h11-12H,4-10H2,1-3H3.
What are the key properties of methyl 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,2-dimethylpropanoate?
methyl 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2,2-dimethylpropanoate has a molecular weight of 239.36 g/mol, XLogP of 2.45, 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)-2,2-dimethylpropanoate is sourced from PubChem (CID 79620591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).