methyl (1R)-2-methyl-2-phenyl-1-(pyrrole-1-carbonyl)cyclopropane-1-carboxylate

C17H17NO3 — CID 134847838

IUPACmethyl (1R)-2-methyl-2-phenyl-1-(pyrrole-1-carbonyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(C(=O)n2cccc2)CC1(C)c1ccccc1
InChIInChI=1S/C17H17NO3/c1-16(13-8-4-3-5-9-13)12-17(16,15(20)21-2)14(19)18-10-6-7-11-18/h3-11H,12H2,1-2H3/t16?,17-/m1/s1
InChIKeyOQMKQKCTSWKPAL-ZYMOGRSISA-N
MW283.33 g/mol
LogP2.65
Rot. Bonds3

About methyl (1R)-2-methyl-2-phenyl-1-(pyrrole-1-carbonyl)cyclopropane-1-carboxylate

methyl (1R)-2-methyl-2-phenyl-1-(pyrrole-1-carbonyl)cyclopropane-1-carboxylate (PubChem CID 134847838) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is methyl (1R)-2-methyl-2-phenyl-1-(pyrrole-1-carbonyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-2-methyl-2-phenyl-1-(pyrrole-1-carbonyl)cyclopropane-1-carboxylate
PubChem CID134847838
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Namemethyl (1R)-2-methyl-2-phenyl-1-(pyrrole-1-carbonyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(C(=O)n2cccc2)CC1(C)c1ccccc1
InChIInChI=1S/C17H17NO3/c1-16(13-8-4-3-5-9-13)12-17(16,15(20)21-2)14(19)18-10-6-7-11-18/h3-11H,12H2,1-2H3/t16?,17-/m1/s1
InChIKeyOQMKQKCTSWKPAL-ZYMOGRSISA-N
XLogP2.65
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R)-2-methyl-2-phenyl-1-(pyrrole-1-carbonyl)cyclopropane-1-carboxylate?
The IUPAC name of methyl (1R)-2-methyl-2-phenyl-1-(pyrrole-1-carbonyl)cyclopropane-1-carboxylate (CID 134847838) is methyl (1R)-2-methyl-2-phenyl-1-(pyrrole-1-carbonyl)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl (1R)-2-methyl-2-phenyl-1-(pyrrole-1-carbonyl)cyclopropane-1-carboxylate?
The canonical SMILES for methyl (1R)-2-methyl-2-phenyl-1-(pyrrole-1-carbonyl)cyclopropane-1-carboxylate is COC(=O)[C@]1(C(=O)n2cccc2)CC1(C)c1ccccc1.
What is the InChIKey of methyl (1R)-2-methyl-2-phenyl-1-(pyrrole-1-carbonyl)cyclopropane-1-carboxylate?
The InChIKey is OQMKQKCTSWKPAL-ZYMOGRSISA-N. The full InChI is InChI=1S/C17H17NO3/c1-16(13-8-4-3-5-9-13)12-17(16,15(20)21-2)14(19)18-10-6-7-11-18/h3-11H,12H2,1-2H3/t16?,17-/m1/s1.
What are the key properties of methyl (1R)-2-methyl-2-phenyl-1-(pyrrole-1-carbonyl)cyclopropane-1-carboxylate?
methyl (1R)-2-methyl-2-phenyl-1-(pyrrole-1-carbonyl)cyclopropane-1-carboxylate has a molecular weight of 283.33 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-2-methyl-2-phenyl-1-(pyrrole-1-carbonyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 134847838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).