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

C16H30N2O2 — CID 65324539

IUPACmethyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(propylamino)butanoate
SMILESCCCNC(CCN1CCCC2CCCC21)C(=O)OC
InChIInChI=1S/C16H30N2O2/c1-3-10-17-14(16(19)20-2)9-12-18-11-5-7-13-6-4-8-15(13)18/h13-15,17H,3-12H2,1-2H3
InChIKeyRBQAROHAQNVYBF-UHFFFAOYSA-N
MW282.43 g/mol
LogP2.18
Rot. Bonds7

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

methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(propylamino)butanoate (PubChem CID 65324539) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(propylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(propylamino)butanoate
PubChem CID65324539
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Namemethyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(propylamino)butanoate
SMILESCCCNC(CCN1CCCC2CCCC21)C(=O)OC
InChIInChI=1S/C16H30N2O2/c1-3-10-17-14(16(19)20-2)9-12-18-11-5-7-13-6-4-8-15(13)18/h13-15,17H,3-12H2,1-2H3
InChIKeyRBQAROHAQNVYBF-UHFFFAOYSA-N
XLogP2.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(propylamino)butanoate?
The IUPAC name of methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(propylamino)butanoate (CID 65324539) is methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(propylamino)butanoate.
What is the SMILES notation for methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(propylamino)butanoate?
The canonical SMILES for methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(propylamino)butanoate is CCCNC(CCN1CCCC2CCCC21)C(=O)OC.
What is the InChIKey of methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(propylamino)butanoate?
The InChIKey is RBQAROHAQNVYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-3-10-17-14(16(19)20-2)9-12-18-11-5-7-13-6-4-8-15(13)18/h13-15,17H,3-12H2,1-2H3.
What are the key properties of methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(propylamino)butanoate?
methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(propylamino)butanoate has a molecular weight of 282.43 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(propylamino)butanoate is sourced from PubChem (CID 65324539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).