trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-(4-methylphenoxy)phenyl]cyclopropane-1-carboxylate

C19H19NO5 — CID 24799442

IUPACtrans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-(4-methylphenoxy)phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(c2cccc(Oc3ccc(C)cc3)c2)C[C@H]1C(=O)NO
InChIInChI=1S/C19H19NO5/c1-12-6-8-14(9-7-12)25-15-5-3-4-13(10-15)19(18(22)24-2)11-16(19)17(21)20-23/h3-10,16,23H,11H2,1-2H3,(H,20,21)/t16-,19-/m0/s1
InChIKeyPDLMEJFFFHKMNV-LPHOPBHVSA-N
MW341.36 g/mol
LogP2.72
Rot. Bonds5

About trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-(4-methylphenoxy)phenyl]cyclopropane-1-carboxylate

trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-(4-methylphenoxy)phenyl]cyclopropane-1-carboxylate (PubChem CID 24799442) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-(4-methylphenoxy)phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-(4-methylphenoxy)phenyl]cyclopropane-1-carboxylate
PubChem CID24799442
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Nametrans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-(4-methylphenoxy)phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(c2cccc(Oc3ccc(C)cc3)c2)C[C@H]1C(=O)NO
InChIInChI=1S/C19H19NO5/c1-12-6-8-14(9-7-12)25-15-5-3-4-13(10-15)19(18(22)24-2)11-16(19)17(21)20-23/h3-10,16,23H,11H2,1-2H3,(H,20,21)/t16-,19-/m0/s1
InChIKeyPDLMEJFFFHKMNV-LPHOPBHVSA-N
XLogP2.72
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.72
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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Related Compounds

methyl (1R,2R)-2-(hydroxycarbamoyl)-1-{3-[2-(naphthalen-2-yl)ethoxy]phenyl}cyclopropane-1-carboxylate
CID 10126803
Methyl (1R,2R)-1-[3-(cyclohexylmethoxy)phenyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
CID 10150046
methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-(2-phenylethoxy)phenyl]cyclopropane-1-carboxylate
CID 10215513
methyl (1R,2R)-1-{3-[(4-chlorophenyl)methoxy]phenyl}-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
CID 10237300
methyl (1R,2R)-2-(hydroxycarbamoyl)-1-(3-{[3-(trifluoromethyl)phenyl]methoxy}phenyl)cyclopropane-1-carboxylate
CID 24799268
methyl (1R,2R)-1-{3-[(3-fluorophenyl)methoxy]phenyl}-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
CID 24799438
methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-(naphthalen-2-yloxy)phenyl]cyclopropane-1-carboxylate
CID 24799440
methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-(2-methylphenoxy)phenyl]cyclopropane-1-carboxylate
CID 24799441
methyl (1R,2S)-1-({4-[(2-chlorophenyl)methoxy]phenyl}methyl)-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
CID 24799951
methyl (1R,2S)-1-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
CID 24799956
(1R,2S)-1-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-2-N-hydroxycyclopropane-1,2-dicarboxamide
CID 24799957
methyl (1R,2R)-1-{3-[(3,4-dichlorophenyl)methoxy]phenyl}-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
CID 24801010

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-(4-methylphenoxy)phenyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-(4-methylphenoxy)phenyl]cyclopropane-1-carboxylate (CID 24799442) is trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-(4-methylphenoxy)phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-(4-methylphenoxy)phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-(4-methylphenoxy)phenyl]cyclopropane-1-carboxylate is COC(=O)[C@]1(c2cccc(Oc3ccc(C)cc3)c2)C[C@H]1C(=O)NO.
What is the InChIKey of trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-(4-methylphenoxy)phenyl]cyclopropane-1-carboxylate?
The InChIKey is PDLMEJFFFHKMNV-LPHOPBHVSA-N. The full InChI is InChI=1S/C19H19NO5/c1-12-6-8-14(9-7-12)25-15-5-3-4-13(10-15)19(18(22)24-2)11-16(19)17(21)20-23/h3-10,16,23H,11H2,1-2H3,(H,20,21)/t16-,19-/m0/s1.
What are the key properties of trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-(4-methylphenoxy)phenyl]cyclopropane-1-carboxylate?
trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-(4-methylphenoxy)phenyl]cyclopropane-1-carboxylate has a molecular weight of 341.36 g/mol, XLogP of 2.72, 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-(4-methylphenoxy)phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 24799442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).