trans-methyl (1R,2R)-1-(3-but-2-ynoxyphenyl)-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate

C16H17NO5 — CID 10236529

IUPACtrans-methyl (1R,2R)-1-(3-but-2-ynoxyphenyl)-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
SMILESCC#CCOc1cccc([C@@]2(C(=O)OC)C[C@H]2C(=O)NO)c1
InChIInChI=1S/C16H17NO5/c1-3-4-8-22-12-7-5-6-11(9-12)16(15(19)21-2)10-13(16)14(18)17-20/h5-7,9,13,20H,8,10H2,1-2H3,(H,17,18)/t13-,16-/m0/s1
InChIKeyYSRBIYDEEXPRDU-BBRMVZONSA-N
MW303.31 g/mol
LogP1.02
Rot. Bonds5

About trans-methyl (1R,2R)-1-(3-but-2-ynoxyphenyl)-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate

trans-methyl (1R,2R)-1-(3-but-2-ynoxyphenyl)-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate (PubChem CID 10236529) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is trans-methyl (1R,2R)-1-(3-but-2-ynoxyphenyl)-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-1-(3-but-2-ynoxyphenyl)-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
PubChem CID10236529
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Nametrans-methyl (1R,2R)-1-(3-but-2-ynoxyphenyl)-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate
SMILESCC#CCOc1cccc([C@@]2(C(=O)OC)C[C@H]2C(=O)NO)c1
InChIInChI=1S/C16H17NO5/c1-3-4-8-22-12-7-5-6-11(9-12)16(15(19)21-2)10-13(16)14(18)17-20/h5-7,9,13,20H,8,10H2,1-2H3,(H,17,18)/t13-,16-/m0/s1
InChIKeyYSRBIYDEEXPRDU-BBRMVZONSA-N
XLogP1.02
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.02
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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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-1-(3-but-2-ynoxyphenyl)-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-1-(3-but-2-ynoxyphenyl)-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate (CID 10236529) is trans-methyl (1R,2R)-1-(3-but-2-ynoxyphenyl)-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-1-(3-but-2-ynoxyphenyl)-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-1-(3-but-2-ynoxyphenyl)-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate is CC#CCOc1cccc([C@@]2(C(=O)OC)C[C@H]2C(=O)NO)c1.
What is the InChIKey of trans-methyl (1R,2R)-1-(3-but-2-ynoxyphenyl)-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate?
The InChIKey is YSRBIYDEEXPRDU-BBRMVZONSA-N. The full InChI is InChI=1S/C16H17NO5/c1-3-4-8-22-12-7-5-6-11(9-12)16(15(19)21-2)10-13(16)14(18)17-20/h5-7,9,13,20H,8,10H2,1-2H3,(H,17,18)/t13-,16-/m0/s1.
What are the key properties of trans-methyl (1R,2R)-1-(3-but-2-ynoxyphenyl)-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate?
trans-methyl (1R,2R)-1-(3-but-2-ynoxyphenyl)-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate has a molecular weight of 303.31 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-1-(3-but-2-ynoxyphenyl)-2-(hydroxycarbamoyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 10236529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).