cis-methyl (1R,2S)-1-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate

C20H20ClNO5 — CID 24799951

IUPACcis-methyl (1R,2S)-1-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(OCc3ccccc3Cl)cc2)C[C@@H]1C(=O)NO
InChIInChI=1S/C20H20ClNO5/c1-26-19(24)20(11-16(20)18(23)22-25)10-13-6-8-15(9-7-13)27-12-14-4-2-3-5-17(14)21/h2-9,16,25H,10-12H2,1H3,(H,22,23)/t16-,20+/m1/s1
InChIKeyAFYFMFHIBYHSQH-UZLBHIALSA-N
MW389.84 g/mol
LogP3.15
Rot. Bonds7

About cis-methyl (1R,2S)-1-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate

cis-methyl (1R,2S)-1-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate (PubChem CID 24799951) has the molecular formula C20H20ClNO5 and a molecular weight of 389.84 g/mol. Its IUPAC name is cis-methyl (1R,2S)-1-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2S)-1-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
PubChem CID24799951
Molecular FormulaC20H20ClNO5
Molecular Weight389.84 g/mol
Exact Mass389.10
IUPAC Namecis-methyl (1R,2S)-1-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(OCc3ccccc3Cl)cc2)C[C@@H]1C(=O)NO
InChIInChI=1S/C20H20ClNO5/c1-26-19(24)20(11-16(20)18(23)22-25)10-13-6-8-15(9-7-13)27-12-14-4-2-3-5-17(14)21/h2-9,16,25H,10-12H2,1H3,(H,22,23)/t16-,20+/m1/s1
InChIKeyAFYFMFHIBYHSQH-UZLBHIALSA-N
XLogP3.15
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 53.15
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)-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-(4-methylphenoxy)phenyl]cyclopropane-1-carboxylate
CID 24799442
methyl (1R,2S)-1-({4-[(3,4-dichlorophenyl)methoxy]phenyl}methyl)-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
CID 24799782
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
methyl (1R,2S)-1-{[4-(benzyloxy)phenyl]methyl}-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
CID 24860419
methyl (1R,2R)-2-(hydroxycarbamoyl)-1-(3-phenoxyphenyl)cyclopropane-1-carboxylate
CID 24799267
ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[(4-phenoxyphenyl)methyl]cyclopropane-1-carboxylate
CID 24799954
methyl (1S,2S)-1-[3-(benzyloxy)phenyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
CID 9862812

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2S)-1-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2S)-1-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate (CID 24799951) is cis-methyl (1R,2S)-1-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2S)-1-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2S)-1-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate is COC(=O)[C@@]1(Cc2ccc(OCc3ccccc3Cl)cc2)C[C@@H]1C(=O)NO.
What is the InChIKey of cis-methyl (1R,2S)-1-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate?
The InChIKey is AFYFMFHIBYHSQH-UZLBHIALSA-N. The full InChI is InChI=1S/C20H20ClNO5/c1-26-19(24)20(11-16(20)18(23)22-25)10-13-6-8-15(9-7-13)27-12-14-4-2-3-5-17(14)21/h2-9,16,25H,10-12H2,1H3,(H,22,23)/t16-,20+/m1/s1.
What are the key properties of cis-methyl (1R,2S)-1-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate?
cis-methyl (1R,2S)-1-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate has a molecular weight of 389.84 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2S)-1-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 24799951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).