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

C16H30N2O2 — CID 65324725

IUPACmethyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methyl-2-(methylamino)pentanoate
SMILESCNC(C)(CC(C)N1CCCC2CCCC21)C(=O)OC
InChIInChI=1S/C16H30N2O2/c1-12(11-16(2,17-3)15(19)20-4)18-10-6-8-13-7-5-9-14(13)18/h12-14,17H,5-11H2,1-4H3
InChIKeyDYYZNOBEBRSNTA-UHFFFAOYSA-N
MW282.43 g/mol
LogP2.18
Rot. Bonds5

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

methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methyl-2-(methylamino)pentanoate (PubChem CID 65324725) 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-methyl-2-(methylamino)pentanoate.

Molecular Properties

Compound Namemethyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methyl-2-(methylamino)pentanoate
PubChem CID65324725
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-methyl-2-(methylamino)pentanoate
SMILESCNC(C)(CC(C)N1CCCC2CCCC21)C(=O)OC
InChIInChI=1S/C16H30N2O2/c1-12(11-16(2,17-3)15(19)20-4)18-10-6-8-13-7-5-9-14(13)18/h12-14,17H,5-11H2,1-4H3
InChIKeyDYYZNOBEBRSNTA-UHFFFAOYSA-N
XLogP2.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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-methyl-2-(methylamino)pentanoate 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-methyl-2-(methylamino)pentanoate?
The IUPAC name of methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methyl-2-(methylamino)pentanoate (CID 65324725) is methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methyl-2-(methylamino)pentanoate.
What is the SMILES notation for methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methyl-2-(methylamino)pentanoate?
The canonical SMILES for methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methyl-2-(methylamino)pentanoate is CNC(C)(CC(C)N1CCCC2CCCC21)C(=O)OC.
What is the InChIKey of methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methyl-2-(methylamino)pentanoate?
The InChIKey is DYYZNOBEBRSNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-12(11-16(2,17-3)15(19)20-4)18-10-6-8-13-7-5-9-14(13)18/h12-14,17H,5-11H2,1-4H3.
What are the key properties of methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methyl-2-(methylamino)pentanoate?
methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methyl-2-(methylamino)pentanoate has a molecular weight of 282.43 g/mol, XLogP of 2.18, 5 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-methyl-2-(methylamino)pentanoate is sourced from PubChem (CID 65324725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).