ethyl 2,3,5-trifluoro-4-[2-methyl-1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate

C21H20F3NO4 — CID 15136260

IUPACethyl 2,3,5-trifluoro-4-[2-methyl-1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate
SMILESCCOC(=O)c1cc(F)c(C2(NC(=O)OCc3ccccc3)CC2C)c(F)c1F
InChIInChI=1S/C21H20F3NO4/c1-3-28-19(26)14-9-15(22)16(18(24)17(14)23)21(10-12(21)2)25-20(27)29-11-13-7-5-4-6-8-13/h4-9,12H,3,10-11H2,1-2H3,(H,25,27)
InChIKeyABGODBLQPGZFAZ-UHFFFAOYSA-N
MW407.39 g/mol
LogP4.44
Rot. Bonds6

About ethyl 2,3,5-trifluoro-4-[2-methyl-1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate

ethyl 2,3,5-trifluoro-4-[2-methyl-1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate (PubChem CID 15136260) has the molecular formula C21H20F3NO4 and a molecular weight of 407.39 g/mol. Its IUPAC name is ethyl 2,3,5-trifluoro-4-[2-methyl-1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate.

Molecular Properties

Compound Nameethyl 2,3,5-trifluoro-4-[2-methyl-1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate
PubChem CID15136260
Molecular FormulaC21H20F3NO4
Molecular Weight407.39 g/mol
Exact Mass407.13
IUPAC Nameethyl 2,3,5-trifluoro-4-[2-methyl-1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate
SMILESCCOC(=O)c1cc(F)c(C2(NC(=O)OCc3ccccc3)CC2C)c(F)c1F
InChIInChI=1S/C21H20F3NO4/c1-3-28-19(26)14-9-15(22)16(18(24)17(14)23)21(10-12(21)2)25-20(27)29-11-13-7-5-4-6-8-13/h4-9,12H,3,10-11H2,1-2H3,(H,25,27)
InChIKeyABGODBLQPGZFAZ-UHFFFAOYSA-N
XLogP4.44
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,5-trifluoro-4-[2-methyl-1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate?
The IUPAC name of ethyl 2,3,5-trifluoro-4-[2-methyl-1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate (CID 15136260) is ethyl 2,3,5-trifluoro-4-[2-methyl-1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate.
What is the SMILES notation for ethyl 2,3,5-trifluoro-4-[2-methyl-1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate?
The canonical SMILES for ethyl 2,3,5-trifluoro-4-[2-methyl-1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate is CCOC(=O)c1cc(F)c(C2(NC(=O)OCc3ccccc3)CC2C)c(F)c1F.
What is the InChIKey of ethyl 2,3,5-trifluoro-4-[2-methyl-1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate?
The InChIKey is ABGODBLQPGZFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO4/c1-3-28-19(26)14-9-15(22)16(18(24)17(14)23)21(10-12(21)2)25-20(27)29-11-13-7-5-4-6-8-13/h4-9,12H,3,10-11H2,1-2H3,(H,25,27).
What are the key properties of ethyl 2,3,5-trifluoro-4-[2-methyl-1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate?
ethyl 2,3,5-trifluoro-4-[2-methyl-1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate has a molecular weight of 407.39 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,5-trifluoro-4-[2-methyl-1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate is sourced from PubChem (CID 15136260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).