3-(3-hydroxybutan-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

C13H17NO5 — CID 43831590

IUPAC3-(3-hydroxybutan-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESCC(O)C(C)N1CC23C=CC(O2)C(C(=O)O)C3C1=O
InChIInChI=1S/C13H17NO5/c1-6(7(2)15)14-5-13-4-3-8(19-13)9(12(17)18)10(13)11(14)16/h3-4,6-10,15H,5H2,1-2H3,(H,17,18)
InChIKeyZMYSSDQQWBANDU-UHFFFAOYSA-N
MW267.28 g/mol
LogP-0.38
Rot. Bonds3

About 3-(3-hydroxybutan-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

3-(3-hydroxybutan-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 43831590) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-(3-hydroxybutan-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name3-(3-hydroxybutan-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID43831590
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name3-(3-hydroxybutan-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESCC(O)C(C)N1CC23C=CC(O2)C(C(=O)O)C3C1=O
InChIInChI=1S/C13H17NO5/c1-6(7(2)15)14-5-13-4-3-8(19-13)9(12(17)18)10(13)11(14)16/h3-4,6-10,15H,5H2,1-2H3,(H,17,18)
InChIKeyZMYSSDQQWBANDU-UHFFFAOYSA-N
XLogP-0.38
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S,6R,7S)-4-oxo-3-[(1R)-1-pyridin-4-ylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 97267857
(1S,5R,6S,7S)-3-[(1S)-1-(4-bromophenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 18555993
3-[1-(1-methylpyrrol-2-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 43831598
(1S,5S,6R,7S)-3-[(2S)-6-methylhept-5-en-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 23308630
(1S,5S,6R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7088469
(1S,5S,6S,7R)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 6546586
methyl (1R,5S,6R,7R)-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23350505
(1R,5S,6R,7S)-4-oxo-3-[(1S)-1-pyridin-3-ylethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 99941001
(1S,5R,6R,7S)-3-ethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 23309720
(1S,5S,6R,7R)-3-tert-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11888435
3-ethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 3151652
(1R,5R,6R,7R)-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 124774981

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxybutan-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The IUPAC name of 3-(3-hydroxybutan-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 43831590) is 3-(3-hydroxybutan-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.
What is the SMILES notation for 3-(3-hydroxybutan-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The canonical SMILES for 3-(3-hydroxybutan-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is CC(O)C(C)N1CC23C=CC(O2)C(C(=O)O)C3C1=O.
What is the InChIKey of 3-(3-hydroxybutan-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The InChIKey is ZMYSSDQQWBANDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-6(7(2)15)14-5-13-4-3-8(19-13)9(12(17)18)10(13)11(14)16/h3-4,6-10,15H,5H2,1-2H3,(H,17,18).
What are the key properties of 3-(3-hydroxybutan-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
3-(3-hydroxybutan-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of -0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxybutan-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 43831590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).