3-[hydroxy(methyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C9H13NO5 — CID 130949991

IUPAC3-[hydroxy(methyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCN(O)C(=O)C1C2CCC(O2)C1C(=O)O
InChIInChI=1S/C9H13NO5/c1-10(14)8(11)6-4-2-3-5(15-4)7(6)9(12)13/h4-7,14H,2-3H2,1H3,(H,12,13)
InChIKeyDMIXEEWEZVIGHO-UHFFFAOYSA-N
MW215.20 g/mol
LogP-0.29
Rot. Bonds2

About 3-[hydroxy(methyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

3-[hydroxy(methyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 130949991) has the molecular formula C9H13NO5 and a molecular weight of 215.20 g/mol. Its IUPAC name is 3-[hydroxy(methyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[hydroxy(methyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID130949991
Molecular FormulaC9H13NO5
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Name3-[hydroxy(methyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCN(O)C(=O)C1C2CCC(O2)C1C(=O)O
InChIInChI=1S/C9H13NO5/c1-10(14)8(11)6-4-2-3-5(15-4)7(6)9(12)13/h4-7,14H,2-3H2,1H3,(H,12,13)
InChIKeyDMIXEEWEZVIGHO-UHFFFAOYSA-N
XLogP-0.29
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,4S)-3-acetyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 59351997
potassium (1R,2R,3S,4R)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 85469394
(1S,2R,3S,4S)-3-(diethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98297201
(1S,2R,3S,4R)-3-(diethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 11922867
(1R,2S,3R,4R)-3-(dipentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124719753
3-(1-hydroxyethenyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 144845992
3-[methylsulfanyl(phenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 87535196
6-oxabicyclo[3.1.1]heptane-7-carboxylic acid
CID 142745301
3-ethyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 144845988
(2R)-3-hydroxy-N,N-dimethyl-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 146233971
3-[[2-[carboxy(methyl)amino]-2-oxoethyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 56596978
dimethylazanium;3-(dimethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 47012638

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(methyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[hydroxy(methyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 130949991) is 3-[hydroxy(methyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[hydroxy(methyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[hydroxy(methyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is CN(O)C(=O)C1C2CCC(O2)C1C(=O)O.
What is the InChIKey of 3-[hydroxy(methyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is DMIXEEWEZVIGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5/c1-10(14)8(11)6-4-2-3-5(15-4)7(6)9(12)13/h4-7,14H,2-3H2,1H3,(H,12,13).
What are the key properties of 3-[hydroxy(methyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
3-[hydroxy(methyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 215.20 g/mol, XLogP of -0.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(methyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 130949991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).