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

C19H24F3NO4 — CID 140766937

IUPACethyl 4-[(2S,4S)-4-amino-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC([C@@H]2C[C@H](N)c3ccc(OC(F)(F)F)cc3O2)CC1
InChIInChI=1S/C19H24F3NO4/c1-2-25-18(24)12-5-3-11(4-6-12)16-10-15(23)14-8-7-13(9-17(14)26-16)27-19(20,21)22/h7-9,11-12,15-16H,2-6,10,23H2,1H3/t11?,12?,15-,16-/m0/s1
InChIKeyIDFJYZRVJOSYOV-INCPQMAJSA-N
MW387.40 g/mol
LogP4.11
Rot. Bonds4

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

ethyl 4-[(2S,4S)-4-amino-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylate (PubChem CID 140766937) has the molecular formula C19H24F3NO4 and a molecular weight of 387.40 g/mol. Its IUPAC name is ethyl 4-[(2S,4S)-4-amino-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S,4S)-4-amino-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylate
PubChem CID140766937
Molecular FormulaC19H24F3NO4
Molecular Weight387.40 g/mol
Exact Mass387.17
IUPAC Nameethyl 4-[(2S,4S)-4-amino-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC([C@@H]2C[C@H](N)c3ccc(OC(F)(F)F)cc3O2)CC1
InChIInChI=1S/C19H24F3NO4/c1-2-25-18(24)12-5-3-11(4-6-12)16-10-15(23)14-8-7-13(9-17(14)26-16)27-19(20,21)22/h7-9,11-12,15-16H,2-6,10,23H2,1H3/t11?,12?,15-,16-/m0/s1
InChIKeyIDFJYZRVJOSYOV-INCPQMAJSA-N
XLogP4.11
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 1-[(2R,4R)-4-amino-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylate
CID 138596918
7-methoxy-2-(4-methylcyclohexyl)-3,4-dihydro-2H-chromen-4-amine
CID 114708777
ethyl 4-[3-[[2-[[5-(trifluoromethoxy)-2,3-dihydro-1,2-benzoxazol-3-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexane-1-carboxylate
CID 123709582
4-[(2R,4R)-4-[[(7R)-2,2-difluoro-7-methyl-5,6-dihydrocyclopenta[f][1,3]benzodioxole-7-carbonyl]amino]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylic acid
CID 138597116
N-[(2R,4R)-2-[4-[ethyl(2-hydroxyethyl)carbamoyl]cyclohexyl]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide
CID 140767026
2-(3,5-dimethylcyclohex-3-en-1-yl)-7-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 103278012
2,2-dimethyl-7-(trifluoromethoxy)-3,4-dihydrochromen-4-amine
CID 68595948
ethyl 2-methyl-4-(trifluoromethoxy)benzoate
CID 134541854
N-[(2R,4R)-2-[4-[(3S,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]cyclohexyl]-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-yl]-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carboxamide
CID 140766926
ethyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-7-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54562198
(4R)-7-fluoro-2-(oxan-4-yl)-3,4-dihydro-2H-chromen-4-amine
CID 104947805
ethyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-carbamoylamino]-2-cyclopropyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 54479168

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S,4S)-4-amino-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[(2S,4S)-4-amino-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylate (CID 140766937) is ethyl 4-[(2S,4S)-4-amino-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S,4S)-4-amino-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S,4S)-4-amino-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC([C@@H]2C[C@H](N)c3ccc(OC(F)(F)F)cc3O2)CC1.
What is the InChIKey of ethyl 4-[(2S,4S)-4-amino-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylate?
The InChIKey is IDFJYZRVJOSYOV-INCPQMAJSA-N. The full InChI is InChI=1S/C19H24F3NO4/c1-2-25-18(24)12-5-3-11(4-6-12)16-10-15(23)14-8-7-13(9-17(14)26-16)27-19(20,21)22/h7-9,11-12,15-16H,2-6,10,23H2,1H3/t11?,12?,15-,16-/m0/s1.
What are the key properties of ethyl 4-[(2S,4S)-4-amino-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylate?
ethyl 4-[(2S,4S)-4-amino-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylate has a molecular weight of 387.40 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S,4S)-4-amino-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 140766937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).