1-O-ethyl 3-O-[8-(3-hydroxypropyl)-8-azabicyclo[3.2.1]octan-3-yl] propanedioate

C15H25NO5 — CID 18919676

IUPAC1-O-ethyl 3-O-[8-(3-hydroxypropyl)-8-azabicyclo[3.2.1]octan-3-yl] propanedioate
SMILESCCOC(=O)CC(=O)OC1CC2CCC(C1)N2CCCO
InChIInChI=1S/C15H25NO5/c1-2-20-14(18)10-15(19)21-13-8-11-4-5-12(9-13)16(11)6-3-7-17/h11-13,17H,2-10H2,1H3
InChIKeyAIORVCBJVFZXGC-UHFFFAOYSA-N
MW299.37 g/mol
LogP0.86
Rot. Bonds7

About 1-O-ethyl 3-O-[8-(3-hydroxypropyl)-8-azabicyclo[3.2.1]octan-3-yl] propanedioate

1-O-ethyl 3-O-[8-(3-hydroxypropyl)-8-azabicyclo[3.2.1]octan-3-yl] propanedioate (PubChem CID 18919676) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-O-ethyl 3-O-[8-(3-hydroxypropyl)-8-azabicyclo[3.2.1]octan-3-yl] propanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-[8-(3-hydroxypropyl)-8-azabicyclo[3.2.1]octan-3-yl] propanedioate
PubChem CID18919676
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Name1-O-ethyl 3-O-[8-(3-hydroxypropyl)-8-azabicyclo[3.2.1]octan-3-yl] propanedioate
SMILESCCOC(=O)CC(=O)OC1CC2CCC(C1)N2CCCO
InChIInChI=1S/C15H25NO5/c1-2-20-14(18)10-15(19)21-13-8-11-4-5-12(9-13)16(11)6-3-7-17/h11-13,17H,2-10H2,1H3
InChIKeyAIORVCBJVFZXGC-UHFFFAOYSA-N
XLogP0.86
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-(ethylamino)-8-azabicyclo[3.2.1]octan-8-yl]butanoate
CID 64578760
ethyl 3-[[8-(2-ethoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropanoate
CID 18919610
3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)propan-1-ol;dihydrochloride
CID 67571700
bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) decanedioate
CID 22615900
3-O-(1,3-dioxan-5-yl) 1-O-ethyl propanedioate
CID 141453669
(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl) carbonochloridate
CID 14762754
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
2-[8-(4-hydroxybutyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79606159
5-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)pentyl acetate;dihydrochloride
CID 18919570
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-2-methylbutanoate
CID 131637782
butane;diethyl propanedioate
CID 87110467

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-[8-(3-hydroxypropyl)-8-azabicyclo[3.2.1]octan-3-yl] propanedioate?
The IUPAC name of 1-O-ethyl 3-O-[8-(3-hydroxypropyl)-8-azabicyclo[3.2.1]octan-3-yl] propanedioate (CID 18919676) is 1-O-ethyl 3-O-[8-(3-hydroxypropyl)-8-azabicyclo[3.2.1]octan-3-yl] propanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-[8-(3-hydroxypropyl)-8-azabicyclo[3.2.1]octan-3-yl] propanedioate?
The canonical SMILES for 1-O-ethyl 3-O-[8-(3-hydroxypropyl)-8-azabicyclo[3.2.1]octan-3-yl] propanedioate is CCOC(=O)CC(=O)OC1CC2CCC(C1)N2CCCO.
What is the InChIKey of 1-O-ethyl 3-O-[8-(3-hydroxypropyl)-8-azabicyclo[3.2.1]octan-3-yl] propanedioate?
The InChIKey is AIORVCBJVFZXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO5/c1-2-20-14(18)10-15(19)21-13-8-11-4-5-12(9-13)16(11)6-3-7-17/h11-13,17H,2-10H2,1H3.
What are the key properties of 1-O-ethyl 3-O-[8-(3-hydroxypropyl)-8-azabicyclo[3.2.1]octan-3-yl] propanedioate?
1-O-ethyl 3-O-[8-(3-hydroxypropyl)-8-azabicyclo[3.2.1]octan-3-yl] propanedioate has a molecular weight of 299.37 g/mol, XLogP of 0.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-[8-(3-hydroxypropyl)-8-azabicyclo[3.2.1]octan-3-yl] propanedioate is sourced from PubChem (CID 18919676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).