ethyl 5-[(1R,5R)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]pentanoate

C15H27NO3 — CID 98354701

IUPACethyl 5-[(1R,5R)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]pentanoate
SMILESCCOC(=O)CCCCN1C[C@H]2CCC[C@H](C1)C2O
InChIInChI=1S/C15H27NO3/c1-2-19-14(17)8-3-4-9-16-10-12-6-5-7-13(11-16)15(12)18/h12-13,15,18H,2-11H2,1H3/t12-,13-/m1/s1
InChIKeyMUIGXIWBISCLSJ-CHWSQXEVSA-N
MW269.38 g/mol
LogP1.81
Rot. Bonds6

About ethyl 5-[(1R,5R)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]pentanoate

ethyl 5-[(1R,5R)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]pentanoate (PubChem CID 98354701) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is ethyl 5-[(1R,5R)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[(1R,5R)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]pentanoate
PubChem CID98354701
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Nameethyl 5-[(1R,5R)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]pentanoate
SMILESCCOC(=O)CCCCN1C[C@H]2CCC[C@H](C1)C2O
InChIInChI=1S/C15H27NO3/c1-2-19-14(17)8-3-4-9-16-10-12-6-5-7-13(11-16)15(12)18/h12-13,15,18H,2-11H2,1H3/t12-,13-/m1/s1
InChIKeyMUIGXIWBISCLSJ-CHWSQXEVSA-N
XLogP1.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 5-[(1R,5R)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]pentanoate with MolForge

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Related Compounds

ethyl 6-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]hexanoate
CID 114042473
ethyl 5-(azetidin-1-yl)pentanoate
CID 166535323
ethyl 4-(4-hydroxypiperidin-1-yl)butanoate
CID 66524329
6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)hexan-2-one
CID 115560576
ethyl 6-(3-ethyl-4-hydroxypiperidin-1-yl)hexanoate
CID 114511051
ethyl 4-piperidin-1-ylbutanoate
CID 14044356
ethyl 4-(4-chloropiperidin-1-yl)butanoate
CID 71533979
diethyl hexanedioate
CID 160747628
6-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)hexan-3-one
CID 106801549
ethyl 4-[(1R,5S)-6-ethynyl-3-azabicyclo[3.1.0]hexan-3-yl]butanoate
CID 166757529
ethyl 5-(1,3,5-dioxazinan-5-yl)pentanoate
CID 11820653
diethyl icosanedioate
CID 5058538

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1R,5R)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]pentanoate?
The IUPAC name of ethyl 5-[(1R,5R)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]pentanoate (CID 98354701) is ethyl 5-[(1R,5R)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]pentanoate.
What is the SMILES notation for ethyl 5-[(1R,5R)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]pentanoate?
The canonical SMILES for ethyl 5-[(1R,5R)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]pentanoate is CCOC(=O)CCCCN1C[C@H]2CCC[C@H](C1)C2O.
What is the InChIKey of ethyl 5-[(1R,5R)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]pentanoate?
The InChIKey is MUIGXIWBISCLSJ-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H27NO3/c1-2-19-14(17)8-3-4-9-16-10-12-6-5-7-13(11-16)15(12)18/h12-13,15,18H,2-11H2,1H3/t12-,13-/m1/s1.
What are the key properties of ethyl 5-[(1R,5R)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]pentanoate?
ethyl 5-[(1R,5R)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]pentanoate has a molecular weight of 269.38 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1R,5R)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]pentanoate is sourced from PubChem (CID 98354701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).