trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopropane-1-carboxylate

C20H18F3NO5 — CID 24801015

IUPACtrans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(c2cccc(OCc3ccc(C(F)(F)F)cc3)c2)C[C@H]1C(=O)NO
InChIInChI=1S/C20H18F3NO5/c1-28-18(26)19(10-16(19)17(25)24-27)14-3-2-4-15(9-14)29-11-12-5-7-13(8-6-12)20(21,22)23/h2-9,16,27H,10-11H2,1H3,(H,24,25)/t16-,19-/m0/s1
InChIKeyHQSYCSALPNGTSD-LPHOPBHVSA-N
MW409.36 g/mol
LogP3.22
Rot. Bonds6

About trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopropane-1-carboxylate

trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopropane-1-carboxylate (PubChem CID 24801015) has the molecular formula C20H18F3NO5 and a molecular weight of 409.36 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopropane-1-carboxylate
PubChem CID24801015
Molecular FormulaC20H18F3NO5
Molecular Weight409.36 g/mol
Exact Mass409.11
IUPAC Nametrans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(c2cccc(OCc3ccc(C(F)(F)F)cc3)c2)C[C@H]1C(=O)NO
InChIInChI=1S/C20H18F3NO5/c1-28-18(26)19(10-16(19)17(25)24-27)14-3-2-4-15(9-14)29-11-12-5-7-13(8-6-12)20(21,22)23/h2-9,16,27H,10-11H2,1H3,(H,24,25)/t16-,19-/m0/s1
InChIKeyHQSYCSALPNGTSD-LPHOPBHVSA-N
XLogP3.22
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 53.22
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 trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopropane-1-carboxylate (CID 24801015) is trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopropane-1-carboxylate is COC(=O)[C@]1(c2cccc(OCc3ccc(C(F)(F)F)cc3)c2)C[C@H]1C(=O)NO.
What is the InChIKey of trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopropane-1-carboxylate?
The InChIKey is HQSYCSALPNGTSD-LPHOPBHVSA-N. The full InChI is InChI=1S/C20H18F3NO5/c1-28-18(26)19(10-16(19)17(25)24-27)14-3-2-4-15(9-14)29-11-12-5-7-13(8-6-12)20(21,22)23/h2-9,16,27H,10-11H2,1H3,(H,24,25)/t16-,19-/m0/s1.
What are the key properties of trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopropane-1-carboxylate?
trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopropane-1-carboxylate has a molecular weight of 409.36 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 24801015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).