trans-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3S)-3-[(Z)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylate

C17H23NO4 — CID 139904625

IUPACtrans-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3S)-3-[(Z)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESC=CCC1=C(C)[C@@H](OC(=O)[C@@H]2[C@H](/C=N\OC)C2(C)C)CC1=O
InChIInChI=1S/C17H23NO4/c1-6-7-11-10(2)14(8-13(11)19)22-16(20)15-12(9-18-21-5)17(15,3)4/h6,9,12,14-15H,1,7-8H2,2-5H3/b18-9-/t12-,14-,15-/m0/s1
InChIKeyBJCVGVKHWCDWHQ-BRSRRXNVSA-N
MW305.37 g/mol
LogP2.67
Rot. Bonds6

About trans-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3S)-3-[(Z)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylate

trans-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3S)-3-[(Z)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 139904625) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is trans-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3S)-3-[(Z)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3S)-3-[(Z)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID139904625
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Nametrans-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3S)-3-[(Z)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESC=CCC1=C(C)[C@@H](OC(=O)[C@@H]2[C@H](/C=N\OC)C2(C)C)CC1=O
InChIInChI=1S/C17H23NO4/c1-6-7-11-10(2)14(8-13(11)19)22-16(20)15-12(9-18-21-5)17(15,3)4/h6,9,12,14-15H,1,7-8H2,2-5H3/b18-9-/t12-,14-,15-/m0/s1
InChIKeyBJCVGVKHWCDWHQ-BRSRRXNVSA-N
XLogP2.67
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

trans-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3S)-3-[(E)-but-2-en-2-yl]-2,2-dimethylcyclopropane-1-carboxylate
CID 98957959
[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (3S)-3-[(E)-2-cyano-2-methylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 53389368
[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 5371264
[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] 2,2-dimethyl-3-[(1E)-2-methylbuta-1,3-dienyl]cyclopropane-1-carboxylate
CID 102518357
(E)-3-[2,2-dimethyl-3-[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl]oxycarbonylcyclopropyl]-2-methylprop-2-enoic acid
CID 102518358
(2-methyl-4-oxo-3-penta-2,4-dienylcyclopent-2-en-1-yl) 3-(2-acetyloxyprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 162989381
[(1S)-2-methyl-4-methylidene-3-prop-2-enylcyclopent-2-en-1-yl] 3-(cyclopentylidenemethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 70569331
(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 1,3-dimethyl-4-(2-methylprop-1-enyl)bicyclo[1.1.0]butane-2-carboxylate
CID 54034742
cis-[(1S)-3-[(Z)-but-2-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 5281548
cis-(2-methyl-4-methylidene-3-prop-2-enylcyclopent-2-en-1-yl) (1R,3R)-2,2-dimethyl-3-[(2-oxooxolan-3-ylidene)methyl]cyclopropane-1-carboxylate
CID 57192306
butan-2-amine;methyl N-(4-aminophenyl)sulfonylcarbamate;(2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 90027964
[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R)-2,2-dimethyl-1-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 12849420

Frequently Asked Questions

What is the IUPAC name of trans-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3S)-3-[(Z)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of trans-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3S)-3-[(Z)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 139904625) is trans-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3S)-3-[(Z)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3S)-3-[(Z)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for trans-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3S)-3-[(Z)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylate is C=CCC1=C(C)[C@@H](OC(=O)[C@@H]2[C@H](/C=N\OC)C2(C)C)CC1=O.
What is the InChIKey of trans-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3S)-3-[(Z)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is BJCVGVKHWCDWHQ-BRSRRXNVSA-N. The full InChI is InChI=1S/C17H23NO4/c1-6-7-11-10(2)14(8-13(11)19)22-16(20)15-12(9-18-21-5)17(15,3)4/h6,9,12,14-15H,1,7-8H2,2-5H3/b18-9-/t12-,14-,15-/m0/s1.
What are the key properties of trans-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3S)-3-[(Z)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylate?
trans-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3S)-3-[(Z)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 305.37 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3S)-3-[(Z)-methoxyiminomethyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 139904625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).