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

C16H30N2O2 — CID 65324968

IUPACmethyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(propan-2-ylamino)butanoate
SMILESCOC(=O)C(CCN1CCCC2CCCC21)NC(C)C
InChIInChI=1S/C16H30N2O2/c1-12(2)17-14(16(19)20-3)9-11-18-10-5-7-13-6-4-8-15(13)18/h12-15,17H,4-11H2,1-3H3
InChIKeyAZZMGSUEBDCAAS-UHFFFAOYSA-N
MW282.43 g/mol
LogP2.18
Rot. Bonds6

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

methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(propan-2-ylamino)butanoate (PubChem CID 65324968) 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-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(propan-2-ylamino)butanoate
PubChem CID65324968
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-(propan-2-ylamino)butanoate
SMILESCOC(=O)C(CCN1CCCC2CCCC21)NC(C)C
InChIInChI=1S/C16H30N2O2/c1-12(2)17-14(16(19)20-3)9-11-18-10-5-7-13-6-4-8-15(13)18/h12-15,17H,4-11H2,1-3H3
InChIKeyAZZMGSUEBDCAAS-UHFFFAOYSA-N
XLogP2.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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-(propan-2-ylamino)butanoate with MolForge

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Related Compounds

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
methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(propylamino)butanoate
CID 63054403
methyl 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methylpropanoate
CID 65320590
methyl 4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(propan-2-ylamino)butanoate
CID 115561460
methyl 4-(2-ethylpiperidin-1-yl)-2-(propan-2-ylamino)butanoate
CID 55145067
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(methylamino)butanamide
CID 63053002
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-2-amine
CID 102725969
methyl 4-(3-methoxypiperidin-1-yl)-2-(propan-2-ylamino)butanoate
CID 102966487
methyl 4-(azocan-1-yl)-2-(propan-2-ylamino)butanoate
CID 63027769
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methoxybutan-1-amine
CID 103152610
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 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(propan-2-ylamino)butanoate?
The IUPAC name of methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(propan-2-ylamino)butanoate (CID 65324968) is methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(propan-2-ylamino)butanoate.
What is the SMILES notation for methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(propan-2-ylamino)butanoate?
The canonical SMILES for methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(propan-2-ylamino)butanoate is COC(=O)C(CCN1CCCC2CCCC21)NC(C)C.
What is the InChIKey of methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(propan-2-ylamino)butanoate?
The InChIKey is AZZMGSUEBDCAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-12(2)17-14(16(19)20-3)9-11-18-10-5-7-13-6-4-8-15(13)18/h12-15,17H,4-11H2,1-3H3.
What are the key properties of methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(propan-2-ylamino)butanoate?
methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(propan-2-ylamino)butanoate has a molecular weight of 282.43 g/mol, XLogP of 2.18, 6 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-(propan-2-ylamino)butanoate is sourced from PubChem (CID 65324968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).