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

C20H27NO5 — CID 24799955

IUPACcis-methyl (1R,2S)-1-[[4-(cyclohexylmethoxy)phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(OCC3CCCCC3)cc2)C[C@@H]1C(=O)NO
InChIInChI=1S/C20H27NO5/c1-25-19(23)20(12-17(20)18(22)21-24)11-14-7-9-16(10-8-14)26-13-15-5-3-2-4-6-15/h7-10,15,17,24H,2-6,11-13H2,1H3,(H,21,22)/t17-,20+/m1/s1
InChIKeyRERHTZYXQZCDQP-XLIONFOSSA-N
MW361.44 g/mol
LogP2.87
Rot. Bonds7

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

cis-methyl (1R,2S)-1-[[4-(cyclohexylmethoxy)phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate (PubChem CID 24799955) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is cis-methyl (1R,2S)-1-[[4-(cyclohexylmethoxy)phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2S)-1-[[4-(cyclohexylmethoxy)phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
PubChem CID24799955
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Namecis-methyl (1R,2S)-1-[[4-(cyclohexylmethoxy)phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(OCC3CCCCC3)cc2)C[C@@H]1C(=O)NO
InChIInChI=1S/C20H27NO5/c1-25-19(23)20(12-17(20)18(22)21-24)11-14-7-9-16(10-8-14)26-13-15-5-3-2-4-6-15/h7-10,15,17,24H,2-6,11-13H2,1H3,(H,21,22)/t17-,20+/m1/s1
InChIKeyRERHTZYXQZCDQP-XLIONFOSSA-N
XLogP2.87
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.87
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 cis-methyl (1R,2S)-1-[[4-(cyclohexylmethoxy)phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2S)-1-[[4-(cyclohexylmethoxy)phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate (CID 24799955) is cis-methyl (1R,2S)-1-[[4-(cyclohexylmethoxy)phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2S)-1-[[4-(cyclohexylmethoxy)phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2S)-1-[[4-(cyclohexylmethoxy)phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate is COC(=O)[C@@]1(Cc2ccc(OCC3CCCCC3)cc2)C[C@@H]1C(=O)NO.
What is the InChIKey of cis-methyl (1R,2S)-1-[[4-(cyclohexylmethoxy)phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate?
The InChIKey is RERHTZYXQZCDQP-XLIONFOSSA-N. The full InChI is InChI=1S/C20H27NO5/c1-25-19(23)20(12-17(20)18(22)21-24)11-14-7-9-16(10-8-14)26-13-15-5-3-2-4-6-15/h7-10,15,17,24H,2-6,11-13H2,1H3,(H,21,22)/t17-,20+/m1/s1.
What are the key properties of cis-methyl (1R,2S)-1-[[4-(cyclohexylmethoxy)phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate?
cis-methyl (1R,2S)-1-[[4-(cyclohexylmethoxy)phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 2.87, 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-(cyclohexylmethoxy)phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 24799955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).