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

C20H21NO5 — CID 10215513

IUPACtrans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-(2-phenylethoxy)phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(c2cccc(OCCc3ccccc3)c2)C[C@H]1C(=O)NO
InChIInChI=1S/C20H21NO5/c1-25-19(23)20(13-17(20)18(22)21-24)15-8-5-9-16(12-15)26-11-10-14-6-3-2-4-7-14/h2-9,12,17,24H,10-11,13H2,1H3,(H,21,22)/t17-,20-/m0/s1
InChIKeyVZOJUACXRRBOTB-PXNSSMCTSA-N
MW355.39 g/mol
LogP2.24
Rot. Bonds7

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

trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-(2-phenylethoxy)phenyl]cyclopropane-1-carboxylate (PubChem CID 10215513) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-(2-phenylethoxy)phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-(2-phenylethoxy)phenyl]cyclopropane-1-carboxylate
PubChem CID10215513
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Nametrans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-(2-phenylethoxy)phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(c2cccc(OCCc3ccccc3)c2)C[C@H]1C(=O)NO
InChIInChI=1S/C20H21NO5/c1-25-19(23)20(13-17(20)18(22)21-24)15-8-5-9-16(12-15)26-11-10-14-6-3-2-4-7-14/h2-9,12,17,24H,10-11,13H2,1H3,(H,21,22)/t17-,20-/m0/s1
InChIKeyVZOJUACXRRBOTB-PXNSSMCTSA-N
XLogP2.24
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.24
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)-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,2R)-2-(hydroxycarbamoyl)-1-[3-(4-methylphenoxy)phenyl]cyclopropane-1-carboxylate
CID 24799442
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
methyl (1R,2R)-1-{3-[(3,4-dichlorophenyl)methoxy]phenyl}-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
CID 24801010
methyl (1R,2R)-2-(hydroxycarbamoyl)-1-{3-[(3-methoxyphenyl)methoxy]phenyl}cyclopropane-1-carboxylate
CID 24801014

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-(2-phenylethoxy)phenyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-(2-phenylethoxy)phenyl]cyclopropane-1-carboxylate (CID 10215513) is trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-(2-phenylethoxy)phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-(2-phenylethoxy)phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-(2-phenylethoxy)phenyl]cyclopropane-1-carboxylate is COC(=O)[C@]1(c2cccc(OCCc3ccccc3)c2)C[C@H]1C(=O)NO.
What is the InChIKey of trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-(2-phenylethoxy)phenyl]cyclopropane-1-carboxylate?
The InChIKey is VZOJUACXRRBOTB-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H21NO5/c1-25-19(23)20(13-17(20)18(22)21-24)15-8-5-9-16(12-15)26-11-10-14-6-3-2-4-7-14/h2-9,12,17,24H,10-11,13H2,1H3,(H,21,22)/t17-,20-/m0/s1.
What are the key properties of trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-(2-phenylethoxy)phenyl]cyclopropane-1-carboxylate?
trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-(2-phenylethoxy)phenyl]cyclopropane-1-carboxylate has a molecular weight of 355.39 g/mol, XLogP of 2.24, 7 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-(2-phenylethoxy)phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 10215513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).