cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-hydroxy-3-(naphthalen-2-ylmethyl)phenyl]methyl]cyclopropane-1-carboxylate

C25H25NO5 — CID 59978412

IUPACcis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-hydroxy-3-(naphthalen-2-ylmethyl)phenyl]methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccc(O)c(Cc3ccc4ccccc4c3)c2)C[C@@H]1C(=O)NO
InChIInChI=1S/C25H25NO5/c1-2-31-24(29)25(15-21(25)23(28)26-30)14-17-8-10-22(27)20(13-17)12-16-7-9-18-5-3-4-6-19(18)11-16/h3-11,13,21,27,30H,2,12,14-15H2,1H3,(H,26,28)/t21-,25+/m1/s1
InChIKeyNWUIRGAHCMRWDO-BWKNWUBXSA-N
MW419.48 g/mol
LogP3.75
Rot. Bonds7

About cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-hydroxy-3-(naphthalen-2-ylmethyl)phenyl]methyl]cyclopropane-1-carboxylate

cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-hydroxy-3-(naphthalen-2-ylmethyl)phenyl]methyl]cyclopropane-1-carboxylate (PubChem CID 59978412) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-hydroxy-3-(naphthalen-2-ylmethyl)phenyl]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-hydroxy-3-(naphthalen-2-ylmethyl)phenyl]methyl]cyclopropane-1-carboxylate
PubChem CID59978412
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Namecis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-hydroxy-3-(naphthalen-2-ylmethyl)phenyl]methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccc(O)c(Cc3ccc4ccccc4c3)c2)C[C@@H]1C(=O)NO
InChIInChI=1S/C25H25NO5/c1-2-31-24(29)25(15-21(25)23(28)26-30)14-17-8-10-22(27)20(13-17)12-16-7-9-18-5-3-4-6-19(18)11-16/h3-11,13,21,27,30H,2,12,14-15H2,1H3,(H,26,28)/t21-,25+/m1/s1
InChIKeyNWUIRGAHCMRWDO-BWKNWUBXSA-N
XLogP3.75
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.75
H-Bond Donors ≤ 53
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

cis-methyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-hydroxy-3-(naphthalen-2-ylmethyl)phenyl]methyl]cyclopropane-1-carboxylate
CID 59978681
methyl 2-(hydroxycarbamoyl)-1-[[4-hydroxy-3-(naphthalen-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxylate
CID 20748809
ethyl (1R)-2-(hydroxycarbamoyl)-1-[[4-hydroxy-3-(1-naphthalen-1-ylethyl)phenyl]methyl]cyclopropane-1-carboxylate
CID 142258837
ethyl (1S)-1-(naphthalen-2-ylmethyl)-2-phenylcyclopropane-1-carboxylate
CID 166441673
cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-(3-methoxyphenoxy)phenyl]methyl]cyclopropane-1-carboxylate
CID 59978658
cis-ethyl (1R,2S)-1-[[4-(3,5-dichlorophenoxy)phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
CID 59978678
cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(2-pyridin-3-ylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate
CID 44581112
cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate
CID 59978551
cis-ethyl (1R,2S)-2-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate
CID 59978458
ethyl 2-[[1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate
CID 20748653
cis-ethyl (1R,2S)-2-[[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoyl]-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate
CID 59978428
methyl 1-[[4-[(3,5-dichlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
CID 20748756

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-hydroxy-3-(naphthalen-2-ylmethyl)phenyl]methyl]cyclopropane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-hydroxy-3-(naphthalen-2-ylmethyl)phenyl]methyl]cyclopropane-1-carboxylate (CID 59978412) is cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-hydroxy-3-(naphthalen-2-ylmethyl)phenyl]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-hydroxy-3-(naphthalen-2-ylmethyl)phenyl]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-hydroxy-3-(naphthalen-2-ylmethyl)phenyl]methyl]cyclopropane-1-carboxylate is CCOC(=O)[C@@]1(Cc2ccc(O)c(Cc3ccc4ccccc4c3)c2)C[C@@H]1C(=O)NO.
What is the InChIKey of cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-hydroxy-3-(naphthalen-2-ylmethyl)phenyl]methyl]cyclopropane-1-carboxylate?
The InChIKey is NWUIRGAHCMRWDO-BWKNWUBXSA-N. The full InChI is InChI=1S/C25H25NO5/c1-2-31-24(29)25(15-21(25)23(28)26-30)14-17-8-10-22(27)20(13-17)12-16-7-9-18-5-3-4-6-19(18)11-16/h3-11,13,21,27,30H,2,12,14-15H2,1H3,(H,26,28)/t21-,25+/m1/s1.
What are the key properties of cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-hydroxy-3-(naphthalen-2-ylmethyl)phenyl]methyl]cyclopropane-1-carboxylate?
cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-hydroxy-3-(naphthalen-2-ylmethyl)phenyl]methyl]cyclopropane-1-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-hydroxy-3-(naphthalen-2-ylmethyl)phenyl]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 59978412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).