3-[(1S,2Z,4S,7S)-2-hydroxyimino-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]propanoic acid

C12H19NO3 — CID 124853169

IUPAC3-[(1S,2Z,4S,7S)-2-hydroxyimino-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]propanoic acid
SMILESC[C@]1(CCC(=O)O)[C@H]2CC[C@]1(C)/C(=N\O)C2
InChIInChI=1S/C12H19NO3/c1-11(6-4-10(14)15)8-3-5-12(11,2)9(7-8)13-16/h8,16H,3-7H2,1-2H3,(H,14,15)/b13-9-/t8-,11-,12+/m0/s1
InChIKeyJNIZOMYFBBJLFI-GFXZCIEGSA-N
MW225.29 g/mol
LogP2.51
Rot. Bonds3

About 3-[(1S,2Z,4S,7S)-2-hydroxyimino-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]propanoic acid

3-[(1S,2Z,4S,7S)-2-hydroxyimino-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]propanoic acid (PubChem CID 124853169) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-[(1S,2Z,4S,7S)-2-hydroxyimino-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]propanoic acid.

Molecular Properties

Compound Name3-[(1S,2Z,4S,7S)-2-hydroxyimino-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]propanoic acid
PubChem CID124853169
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name3-[(1S,2Z,4S,7S)-2-hydroxyimino-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]propanoic acid
SMILESC[C@]1(CCC(=O)O)[C@H]2CC[C@]1(C)/C(=N\O)C2
InChIInChI=1S/C12H19NO3/c1-11(6-4-10(14)15)8-3-5-12(11,2)9(7-8)13-16/h8,16H,3-7H2,1-2H3,(H,14,15)/b13-9-/t8-,11-,12+/m0/s1
InChIKeyJNIZOMYFBBJLFI-GFXZCIEGSA-N
XLogP2.51
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(1S,2Z,4S,7S)-2-hydroxyimino-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(NZ)-N-[(1R,4R,7R)-7-(bromomethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
CID 7744961
2-[(1R,4R,7R)-2-hydroxyimino-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]acetonitrile
CID 7059107
N-[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
CID 45157399
3-[(1R,4S,7R)-1,7-dimethyl-2,3-dioxo-7-bicyclo[2.2.1]heptanyl]propanoic acid
CID 129374717
methyl 3-[(1R,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]propanoate
CID 124528585
(1S,2Z,4S)-2-hydroxyimino-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylate
CID 23309790
potassium (2E)-2-hydroxyimino-7,7-dimethylbicyclo[2.2.1]heptane-1-carboxylate
CID 23670975
(NZ)-N-[(1R,5S)-1,8,8-trimethyl-2-bicyclo[3.2.1]octanylidene]hydroxylamine
CID 23376293
3-[(7E)-3-hydroxy-7-hydroxyimino-3a,6-dimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 6390949
3-[(8E)-8-hydroxyimino-4a,7-dimethyl-3-oxo-1,2,4,5,6,6a,9,10,10a,10b-decahydrobenzo[f]quinolin-7-yl]propanoic acid
CID 6380983
(4-fluorophenyl) 3-(1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl)propanoate
CID 170691443
[(2Z)-2-(benzenesulfonylhydrazinylidene)-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 130287369

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2Z,4S,7S)-2-hydroxyimino-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]propanoic acid?
The IUPAC name of 3-[(1S,2Z,4S,7S)-2-hydroxyimino-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]propanoic acid (CID 124853169) is 3-[(1S,2Z,4S,7S)-2-hydroxyimino-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]propanoic acid.
What is the SMILES notation for 3-[(1S,2Z,4S,7S)-2-hydroxyimino-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]propanoic acid?
The canonical SMILES for 3-[(1S,2Z,4S,7S)-2-hydroxyimino-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]propanoic acid is C[C@]1(CCC(=O)O)[C@H]2CC[C@]1(C)/C(=N\O)C2.
What is the InChIKey of 3-[(1S,2Z,4S,7S)-2-hydroxyimino-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]propanoic acid?
The InChIKey is JNIZOMYFBBJLFI-GFXZCIEGSA-N. The full InChI is InChI=1S/C12H19NO3/c1-11(6-4-10(14)15)8-3-5-12(11,2)9(7-8)13-16/h8,16H,3-7H2,1-2H3,(H,14,15)/b13-9-/t8-,11-,12+/m0/s1.
What are the key properties of 3-[(1S,2Z,4S,7S)-2-hydroxyimino-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]propanoic acid?
3-[(1S,2Z,4S,7S)-2-hydroxyimino-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]propanoic acid has a molecular weight of 225.29 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2Z,4S,7S)-2-hydroxyimino-1,7-dimethyl-7-bicyclo[2.2.1]heptanyl]propanoic acid is sourced from PubChem (CID 124853169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).