ethyl 1-[(2R,4R)-4-amino-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylate

C16H18F3NO4 — CID 138596918

IUPACethyl 1-[(2R,4R)-4-amino-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1([C@H]2C[C@@H](N)c3ccc(OC(F)(F)F)cc3O2)CC1
InChIInChI=1S/C16H18F3NO4/c1-2-22-14(21)15(5-6-15)13-8-11(20)10-4-3-9(7-12(10)23-13)24-16(17,18)19/h3-4,7,11,13H,2,5-6,8,20H2,1H3/t11-,13-/m1/s1
InChIKeyYLIZVDRHEVQMCM-DGCLKSJQSA-N
MW345.32 g/mol
LogP3.08
Rot. Bonds4

About ethyl 1-[(2R,4R)-4-amino-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylate

ethyl 1-[(2R,4R)-4-amino-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylate (PubChem CID 138596918) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is ethyl 1-[(2R,4R)-4-amino-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2R,4R)-4-amino-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylate
PubChem CID138596918
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Nameethyl 1-[(2R,4R)-4-amino-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1([C@H]2C[C@@H](N)c3ccc(OC(F)(F)F)cc3O2)CC1
InChIInChI=1S/C16H18F3NO4/c1-2-22-14(21)15(5-6-15)13-8-11(20)10-4-3-9(7-12(10)23-13)24-16(17,18)19/h3-4,7,11,13H,2,5-6,8,20H2,1H3/t11-,13-/m1/s1
InChIKeyYLIZVDRHEVQMCM-DGCLKSJQSA-N
XLogP3.08
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[(2R,4R)-4-amino-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2R,4R)-4-amino-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[(2R,4R)-4-amino-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylate (CID 138596918) is ethyl 1-[(2R,4R)-4-amino-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(2R,4R)-4-amino-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[(2R,4R)-4-amino-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylate is CCOC(=O)C1([C@H]2C[C@@H](N)c3ccc(OC(F)(F)F)cc3O2)CC1.
What is the InChIKey of ethyl 1-[(2R,4R)-4-amino-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylate?
The InChIKey is YLIZVDRHEVQMCM-DGCLKSJQSA-N. The full InChI is InChI=1S/C16H18F3NO4/c1-2-22-14(21)15(5-6-15)13-8-11(20)10-4-3-9(7-12(10)23-13)24-16(17,18)19/h3-4,7,11,13H,2,5-6,8,20H2,1H3/t11-,13-/m1/s1.
What are the key properties of ethyl 1-[(2R,4R)-4-amino-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylate?
ethyl 1-[(2R,4R)-4-amino-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylate has a molecular weight of 345.32 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2R,4R)-4-amino-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 138596918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).