trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-(3-phenoxyphenyl)cyclopropane-1-carboxylate

C18H17NO5 — CID 24799267

IUPACtrans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-(3-phenoxyphenyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(c2cccc(Oc3ccccc3)c2)C[C@H]1C(=O)NO
InChIInChI=1S/C18H17NO5/c1-23-17(21)18(11-15(18)16(20)19-22)12-6-5-9-14(10-12)24-13-7-3-2-4-8-13/h2-10,15,22H,11H2,1H3,(H,19,20)/t15-,18-/m0/s1
InChIKeyCPYMYVGMNPHMIG-YJBOKZPZSA-N
MW327.34 g/mol
LogP2.41
Rot. Bonds5

About trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-(3-phenoxyphenyl)cyclopropane-1-carboxylate

trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-(3-phenoxyphenyl)cyclopropane-1-carboxylate (PubChem CID 24799267) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-(3-phenoxyphenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-(3-phenoxyphenyl)cyclopropane-1-carboxylate
PubChem CID24799267
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Nametrans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-(3-phenoxyphenyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(c2cccc(Oc3ccccc3)c2)C[C@H]1C(=O)NO
InChIInChI=1S/C18H17NO5/c1-23-17(21)18(11-15(18)16(20)19-22)12-6-5-9-14(10-12)24-13-7-3-2-4-8-13/h2-10,15,22H,11H2,1H3,(H,19,20)/t15-,18-/m0/s1
InChIKeyCPYMYVGMNPHMIG-YJBOKZPZSA-N
XLogP2.41
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-(3-phenoxyphenyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-(3-phenoxyphenyl)cyclopropane-1-carboxylate (CID 24799267) is trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-(3-phenoxyphenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-(3-phenoxyphenyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-(3-phenoxyphenyl)cyclopropane-1-carboxylate is COC(=O)[C@]1(c2cccc(Oc3ccccc3)c2)C[C@H]1C(=O)NO.
What is the InChIKey of trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-(3-phenoxyphenyl)cyclopropane-1-carboxylate?
The InChIKey is CPYMYVGMNPHMIG-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H17NO5/c1-23-17(21)18(11-15(18)16(20)19-22)12-6-5-9-14(10-12)24-13-7-3-2-4-8-13/h2-10,15,22H,11H2,1H3,(H,19,20)/t15-,18-/m0/s1.
What are the key properties of trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-(3-phenoxyphenyl)cyclopropane-1-carboxylate?
trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-(3-phenoxyphenyl)cyclopropane-1-carboxylate has a molecular weight of 327.34 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-(3-phenoxyphenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 24799267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).