ethyl 3-[methyl-[(2R,3R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoate

C17H20F3NO4 — CID 167777680

IUPACethyl 3-[methyl-[(2R,3R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoate
SMILESCCOC(=O)CCN(C)C(=O)[C@@H]1Cc2ccccc2O[C@H]1C(F)(F)F
InChIInChI=1S/C17H20F3NO4/c1-3-24-14(22)8-9-21(2)16(23)12-10-11-6-4-5-7-13(11)25-15(12)17(18,19)20/h4-7,12,15H,3,8-10H2,1-2H3/t12-,15-/m1/s1
InChIKeyMLVSTNSGAUDGQY-IUODEOHRSA-N
MW359.34 g/mol
LogP2.58
Rot. Bonds5

About ethyl 3-[methyl-[(2R,3R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoate

ethyl 3-[methyl-[(2R,3R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoate (PubChem CID 167777680) has the molecular formula C17H20F3NO4 and a molecular weight of 359.34 g/mol. Its IUPAC name is ethyl 3-[methyl-[(2R,3R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[methyl-[(2R,3R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoate
PubChem CID167777680
Molecular FormulaC17H20F3NO4
Molecular Weight359.34 g/mol
Exact Mass359.13
IUPAC Nameethyl 3-[methyl-[(2R,3R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoate
SMILESCCOC(=O)CCN(C)C(=O)[C@@H]1Cc2ccccc2O[C@H]1C(F)(F)F
InChIInChI=1S/C17H20F3NO4/c1-3-24-14(22)8-9-21(2)16(23)12-10-11-6-4-5-7-13(11)25-15(12)17(18,19)20/h4-7,12,15H,3,8-10H2,1-2H3/t12-,15-/m1/s1
InChIKeyMLVSTNSGAUDGQY-IUODEOHRSA-N
XLogP2.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[methyl-[(2R,3R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoate with MolForge

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Related Compounds

ethyl 3-[2,3-dihydro-1H-indene-2-carbonyl(methyl)amino]propanoate
CID 106703666
N-butyl-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 110698834
ethyl 3-(2,3-dihydro-1-benzofuran-2-yl)-2,2-difluoropropanoate
CID 132821328
cis-(1S,2R)-2-[(3-ethoxy-3-oxopropyl)-methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 114092193
ethyl (2R,3R)-3-amino-1,2,3,4-tetrahydronaphthalene-2-carboxylate;2,2,2-trifluoroacetic acid
CID 86605148
methyl 3-[2,3-dihydro-1-benzofuran-2-ylmethyl(methyl)amino]propanoate
CID 66364601
(2R,5S)-5-[(3-ethoxy-3-oxopropyl)-methylcarbamoyl]oxolane-2-carboxylic acid
CID 102945135
ethyl 2-(2-methylidene-3,4-dihydrochromen-3-yl)acetate
CID 102283296
(2S)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 38274296
ethyl 2-[cyclopropyl(2,3-dihydro-1-benzofuran-2-ylmethyl)amino]acetate
CID 63663084
(2R,3R)-7-methoxy-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 125449537
ethyl 3-[cyclooctanecarbonyl(methyl)amino]propanoate
CID 65023078

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[methyl-[(2R,3R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[methyl-[(2R,3R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoate (CID 167777680) is ethyl 3-[methyl-[(2R,3R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[methyl-[(2R,3R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[methyl-[(2R,3R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoate is CCOC(=O)CCN(C)C(=O)[C@@H]1Cc2ccccc2O[C@H]1C(F)(F)F.
What is the InChIKey of ethyl 3-[methyl-[(2R,3R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoate?
The InChIKey is MLVSTNSGAUDGQY-IUODEOHRSA-N. The full InChI is InChI=1S/C17H20F3NO4/c1-3-24-14(22)8-9-21(2)16(23)12-10-11-6-4-5-7-13(11)25-15(12)17(18,19)20/h4-7,12,15H,3,8-10H2,1-2H3/t12-,15-/m1/s1.
What are the key properties of ethyl 3-[methyl-[(2R,3R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoate?
ethyl 3-[methyl-[(2R,3R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoate has a molecular weight of 359.34 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[methyl-[(2R,3R)-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoate is sourced from PubChem (CID 167777680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).