trans-(1R,3S)-3-[(E)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C8H13NO3 — CID 12926890

IUPACtrans-(1R,3S)-3-[(E)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCO/N=C/[C@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C8H13NO3/c1-8(2)5(4-9-12-3)6(8)7(10)11/h4-6H,1-3H3,(H,10,11)/b9-4+/t5-,6-/m0/s1
InChIKeyPWWVUCNNNZKEBY-WXSJIXORSA-N
MW171.20 g/mol
LogP0.98
Rot. Bonds3

About trans-(1R,3S)-3-[(E)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1R,3S)-3-[(E)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 12926890) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is trans-(1R,3S)-3-[(E)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3S)-3-[(E)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID12926890
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Nametrans-(1R,3S)-3-[(E)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCO/N=C/[C@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C8H13NO3/c1-8(2)5(4-9-12-3)6(8)7(10)11/h4-6H,1-3H3,(H,10,11)/b9-4+/t5-,6-/m0/s1
InChIKeyPWWVUCNNNZKEBY-WXSJIXORSA-N
XLogP0.98
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-2,2-dimethyl-3-[(E)-trifluoromethoxyiminomethyl]cyclopropane-1-carboxylic acid
CID 88786056
trans-(1R,3S)-2,2-dimethyl-3-(trifluoromethoxyiminomethyl)cyclopropane-1-carboxylic acid
CID 88786057
(1R)-2,2-dimethyl-3-(trifluoromethoxyiminomethyl)cyclopropane-1-carboxylic acid
CID 173443843
methyl 3-[(E)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 12040181
2,2-dimethyl-3-[(E)-2-methylpropoxyiminomethyl]cyclopropane-1-carboxylic acid
CID 12926829
3-[(E)-cyclopropylmethoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 12926887
3-[(E)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 12926889
3-[(E)-hydroxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 12926903
3-[(E)-cyclobutylmethoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 12928206
methyl 2,2-dimethyl-3-[(E)-prop-2-ynoxyiminomethyl]cyclopropane-1-carboxylate
CID 18624824
3-[(E)-ethoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 19351659
3-[(E)-butan-2-yloxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 21162615

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-3-[(E)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3S)-3-[(E)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 12926890) is trans-(1R,3S)-3-[(E)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3S)-3-[(E)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3S)-3-[(E)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CO/N=C/[C@H]1[C@@H](C(=O)O)C1(C)C.
What is the InChIKey of trans-(1R,3S)-3-[(E)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is PWWVUCNNNZKEBY-WXSJIXORSA-N. The full InChI is InChI=1S/C8H13NO3/c1-8(2)5(4-9-12-3)6(8)7(10)11/h4-6H,1-3H3,(H,10,11)/b9-4+/t5-,6-/m0/s1.
What are the key properties of trans-(1R,3S)-3-[(E)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1R,3S)-3-[(E)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 171.20 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-3-[(E)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 12926890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).