trans-(1R,3S)-3-(cyclobutyloxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C11H17NO3 — CID 54219780

IUPACtrans-(1R,3S)-3-(cyclobutyloxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C=NOC1CCC1
InChIInChI=1S/C11H17NO3/c1-11(2)8(9(11)10(13)14)6-12-15-7-4-3-5-7/h6-9H,3-5H2,1-2H3,(H,13,14)/t8-,9-/m0/s1
InChIKeyQBTBWGVQTNFHRQ-IUCAKERBSA-N
MW211.26 g/mol
LogP1.90
Rot. Bonds4

About trans-(1R,3S)-3-(cyclobutyloxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1R,3S)-3-(cyclobutyloxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 54219780) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is trans-(1R,3S)-3-(cyclobutyloxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3S)-3-(cyclobutyloxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID54219780
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nametrans-(1R,3S)-3-(cyclobutyloxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C=NOC1CCC1
InChIInChI=1S/C11H17NO3/c1-11(2)8(9(11)10(13)14)6-12-15-7-4-3-5-7/h6-9H,3-5H2,1-2H3,(H,13,14)/t8-,9-/m0/s1
InChIKeyQBTBWGVQTNFHRQ-IUCAKERBSA-N
XLogP1.90
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.90
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

trans-(1R,3S)-3-[(Z)-3-cyclobutyloxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 70477467
2,2-dimethyl-3-[(E)-2-methylpropoxyiminomethyl]cyclopropane-1-carboxylic acid
CID 12926829
2,2-dimethyl-3-[(Z)-2-methylpropoxyiminomethyl]cyclopropane-1-carboxylic acid
CID 88709106
trans-(1R,3S)-3-(butoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 88738359
cis-(1R,3R)-3-(butan-2-yloxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 88772166
(1R)-3-[(E)-(4-chlorophenoxy)iminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 88768914
trans-(1R,3S)-2,2-dimethyl-3-(2-methylpentoxyiminomethyl)cyclopropane-1-carboxylic acid
CID 173439114
cis-(1S,3S)-3-[(Z)-but-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 139891472
trans-(1S,3R)-3-(cyclobutylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 70523544
trans-(1R,3R)-3-[(E)-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 68567072
trans-(1S,3R)-3-[(Z)-2-carboxyethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 70394950
2,2-dimethyl-3-[(Z)-3-(1-methylcyclobutyl)oxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
CID 70523346

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-3-(cyclobutyloxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3S)-3-(cyclobutyloxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 54219780) is trans-(1R,3S)-3-(cyclobutyloxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3S)-3-(cyclobutyloxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3S)-3-(cyclobutyloxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C=NOC1CCC1.
What is the InChIKey of trans-(1R,3S)-3-(cyclobutyloxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is QBTBWGVQTNFHRQ-IUCAKERBSA-N. The full InChI is InChI=1S/C11H17NO3/c1-11(2)8(9(11)10(13)14)6-12-15-7-4-3-5-7/h6-9H,3-5H2,1-2H3,(H,13,14)/t8-,9-/m0/s1.
What are the key properties of trans-(1R,3S)-3-(cyclobutyloxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1R,3S)-3-(cyclobutyloxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 211.26 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-3-(cyclobutyloxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 54219780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).