ethyl 8-(hydroxymethyl)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate

C12H19NO4 — CID 11776472

IUPACethyl 8-(hydroxymethyl)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESCCOC(=O)C1CN2CC(CCC2CO)C1=O
InChIInChI=1S/C12H19NO4/c1-2-17-12(16)10-6-13-5-8(11(10)15)3-4-9(13)7-14/h8-10,14H,2-7H2,1H3
InChIKeyKPQSLQYCRURXMM-UHFFFAOYSA-N
MW241.29 g/mol
LogP-0.18
Rot. Bonds3

About ethyl 8-(hydroxymethyl)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate

ethyl 8-(hydroxymethyl)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 11776472) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is ethyl 8-(hydroxymethyl)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-(hydroxymethyl)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID11776472
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Nameethyl 8-(hydroxymethyl)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate
SMILESCCOC(=O)C1CN2CC(CCC2CO)C1=O
InChIInChI=1S/C12H19NO4/c1-2-17-12(16)10-6-13-5-8(11(10)15)3-4-9(13)7-14/h8-10,14H,2-7H2,1H3
InChIKeyKPQSLQYCRURXMM-UHFFFAOYSA-N
XLogP-0.18
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 8-(acetyloxymethyl)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate
CID 11778565
4-Hydroxy-1-aza-bicyclo[3.3.1]non-3-ene-3-carboxylic acid ethyl ester
CID 12281017
(+/-) Ethyl 4-hydroxy-1-azabicyclo[3.3.1]non-3-yl carboxylate
CID 19848717
9-Methyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6-carboxylic acid methyl ester
CID 69618909
methyl (5S)-9-methyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6-carboxylate
CID 69618910
Ethyl 4-oxo-2-(propanoyloxymethyl)-1-azabicyclo[3.3.1]nonane-3-carboxylate
CID 91142688
endo-8-Dimethylaminomethyl-4-hydroxy-1-aza-bicyclo[3.3.1]non-3-ene-3-carboxylic acid ethyl ester
CID 91520991
ethyl (3R,5S)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate
CID 11528593
ethyl (3S,5S)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate
CID 23267473
methyl (1R,5S,6R)-9-methyl-7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-6-carboxylate
CID 131859571
3-(Ethoxycarbonyl)-1-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 165800980

Frequently Asked Questions

What is the IUPAC name of ethyl 8-(hydroxymethyl)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of ethyl 8-(hydroxymethyl)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate (CID 11776472) is ethyl 8-(hydroxymethyl)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for ethyl 8-(hydroxymethyl)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for ethyl 8-(hydroxymethyl)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate is CCOC(=O)C1CN2CC(CCC2CO)C1=O.
What is the InChIKey of ethyl 8-(hydroxymethyl)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is KPQSLQYCRURXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-2-17-12(16)10-6-13-5-8(11(10)15)3-4-9(13)7-14/h8-10,14H,2-7H2,1H3.
What are the key properties of ethyl 8-(hydroxymethyl)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate?
ethyl 8-(hydroxymethyl)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 241.29 g/mol, XLogP of -0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(hydroxymethyl)-4-oxo-1-azabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 11776472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).