methyl 1-[(4-but-2-ynoxyphenyl)methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate

C17H19NO5 — CID 20748764

IUPACmethyl 1-[(4-but-2-ynoxyphenyl)methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
SMILESCC#CCOc1ccc(CC2(C(=O)OC)CC2C(=O)NO)cc1
InChIInChI=1S/C17H19NO5/c1-3-4-9-23-13-7-5-12(6-8-13)10-17(16(20)22-2)11-14(17)15(19)18-21/h5-8,14,21H,9-11H2,1-2H3,(H,18,19)
InChIKeyMDMNUXMCDVYFIQ-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.32
Rot. Bonds6

About methyl 1-[(4-but-2-ynoxyphenyl)methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate

methyl 1-[(4-but-2-ynoxyphenyl)methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate (PubChem CID 20748764) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is methyl 1-[(4-but-2-ynoxyphenyl)methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-but-2-ynoxyphenyl)methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
PubChem CID20748764
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Namemethyl 1-[(4-but-2-ynoxyphenyl)methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
SMILESCC#CCOc1ccc(CC2(C(=O)OC)CC2C(=O)NO)cc1
InChIInChI=1S/C17H19NO5/c1-3-4-9-23-13-7-5-12(6-8-13)10-17(16(20)22-2)11-14(17)15(19)18-21/h5-8,14,21H,9-11H2,1-2H3,(H,18,19)
InChIKeyMDMNUXMCDVYFIQ-UHFFFAOYSA-N
XLogP1.32
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.32
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[[4-[(3,5-dichlorophenyl)methoxy]phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
CID 20748756
methyl 2-(hydroxycarbamoyl)-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]cyclopropane-1-carboxylate
CID 20748808
methyl 1-[[4-(cyclohexylmethoxy)phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
CID 20748765
cis-methyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]cyclopropane-1-carboxylate
CID 59978369
2-N-hydroxy-1-N-[(4-methoxyphenyl)methyl]-1-[(4-phenylmethoxyphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 20748512
cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-(3-methoxyphenoxy)phenyl]methyl]cyclopropane-1-carboxylate
CID 59978658
cis-ethyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate
CID 59978551
cis-methyl (1R,2S)-2-(hydroxycarbamoyl)-1-[[4-hydroxy-3-(naphthalen-2-ylmethyl)phenyl]methyl]cyclopropane-1-carboxylate
CID 59978681
cis-ethyl (1R,2S)-1-[[4-(3,5-dichlorophenoxy)phenyl]methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
CID 59978678
methyl 2-(hydroxycarbamoyl)-1-[[4-hydroxy-3-(naphthalen-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxylate
CID 20748809
cis-(1R,2S)-2-N-hydroxy-1-N-methyl-1-[(4-phenylmethoxyphenyl)methyl]cyclopropane-1,2-dicarboxamide;trans-methyl (1R,2R)-1-[3-(cyclobutylmethoxy)phenyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate;trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[3-(3-methoxyphenyl)prop-2-ynoxy]phenyl]cyclopropane-1-carboxylate
CID 160652679
cis-(1R,2S)-1-[[4-[(2-ethylquinolin-4-yl)methoxy]phenyl]methyl]-2-N-hydroxycyclopropane-1,2-dicarboxamide
CID 44581138

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-but-2-ynoxyphenyl)methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[(4-but-2-ynoxyphenyl)methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate (CID 20748764) is methyl 1-[(4-but-2-ynoxyphenyl)methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[(4-but-2-ynoxyphenyl)methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[(4-but-2-ynoxyphenyl)methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate is CC#CCOc1ccc(CC2(C(=O)OC)CC2C(=O)NO)cc1.
What is the InChIKey of methyl 1-[(4-but-2-ynoxyphenyl)methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate?
The InChIKey is MDMNUXMCDVYFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-3-4-9-23-13-7-5-12(6-8-13)10-17(16(20)22-2)11-14(17)15(19)18-21/h5-8,14,21H,9-11H2,1-2H3,(H,18,19).
What are the key properties of methyl 1-[(4-but-2-ynoxyphenyl)methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate?
methyl 1-[(4-but-2-ynoxyphenyl)methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-but-2-ynoxyphenyl)methyl]-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 20748764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).