propan-2-yl (4R)-2-amino-5-oxo-4-[4-(trifluoromethoxy)phenyl]-4,6,7,8-tetrahydrochromene-3-carboxylate

C20H20F3NO5 — CID 7242368

IUPACpropan-2-yl (4R)-2-amino-5-oxo-4-[4-(trifluoromethoxy)phenyl]-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCC(C)OC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H20F3NO5/c1-10(2)27-19(26)17-15(11-6-8-12(9-7-11)29-20(21,22)23)16-13(25)4-3-5-14(16)28-18(17)24/h6-10,15H,3-5,24H2,1-2H3/t15-/m1/s1
InChIKeyNBAPWIVJUAPFSR-OAHLLOKOSA-N
MW411.38 g/mol
LogP3.83
Rot. Bonds4

About propan-2-yl (4R)-2-amino-5-oxo-4-[4-(trifluoromethoxy)phenyl]-4,6,7,8-tetrahydrochromene-3-carboxylate

propan-2-yl (4R)-2-amino-5-oxo-4-[4-(trifluoromethoxy)phenyl]-4,6,7,8-tetrahydrochromene-3-carboxylate (PubChem CID 7242368) has the molecular formula C20H20F3NO5 and a molecular weight of 411.38 g/mol. Its IUPAC name is propan-2-yl (4R)-2-amino-5-oxo-4-[4-(trifluoromethoxy)phenyl]-4,6,7,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (4R)-2-amino-5-oxo-4-[4-(trifluoromethoxy)phenyl]-4,6,7,8-tetrahydrochromene-3-carboxylate
PubChem CID7242368
Molecular FormulaC20H20F3NO5
Molecular Weight411.38 g/mol
Exact Mass411.13
IUPAC Namepropan-2-yl (4R)-2-amino-5-oxo-4-[4-(trifluoromethoxy)phenyl]-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCC(C)OC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H20F3NO5/c1-10(2)27-19(26)17-15(11-6-8-12(9-7-11)29-20(21,22)23)16-13(25)4-3-5-14(16)28-18(17)24/h6-10,15H,3-5,24H2,1-2H3/t15-/m1/s1
InChIKeyNBAPWIVJUAPFSR-OAHLLOKOSA-N
XLogP3.83
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze propan-2-yl (4R)-2-amino-5-oxo-4-[4-(trifluoromethoxy)phenyl]-4,6,7,8-tetrahydrochromene-3-carboxylate with MolForge

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Related Compounds

2-methoxyethyl 2-amino-5-oxo-4-[4-(trifluoromethoxy)phenyl]-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 5208246
methyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 679293
ethyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 6943950
methyl (4R)-2-amino-4-(4-methoxycarbonylphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126131302
methyl 2-amino-5-oxo-4-phenyl-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 3835924
methyl (4S)-2-amino-4-[4-[(4-methylphenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126134789
methyl (4S)-2-amino-4-[4-[(4-iodophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126130755
(4R)-2-amino-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 672996
ethyl (4R)-2-amino-4-(3-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 749395
(4R)-2-amino-4-(4-methoxyphenyl)-3-nitro-4,6,7,8-tetrahydrochromen-5-one
CID 1089612
methyl (4R)-2-amino-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126143708
methyl 4-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]benzoate
CID 672977

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4R)-2-amino-5-oxo-4-[4-(trifluoromethoxy)phenyl]-4,6,7,8-tetrahydrochromene-3-carboxylate?
The IUPAC name of propan-2-yl (4R)-2-amino-5-oxo-4-[4-(trifluoromethoxy)phenyl]-4,6,7,8-tetrahydrochromene-3-carboxylate (CID 7242368) is propan-2-yl (4R)-2-amino-5-oxo-4-[4-(trifluoromethoxy)phenyl]-4,6,7,8-tetrahydrochromene-3-carboxylate.
What is the SMILES notation for propan-2-yl (4R)-2-amino-5-oxo-4-[4-(trifluoromethoxy)phenyl]-4,6,7,8-tetrahydrochromene-3-carboxylate?
The canonical SMILES for propan-2-yl (4R)-2-amino-5-oxo-4-[4-(trifluoromethoxy)phenyl]-4,6,7,8-tetrahydrochromene-3-carboxylate is CC(C)OC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of propan-2-yl (4R)-2-amino-5-oxo-4-[4-(trifluoromethoxy)phenyl]-4,6,7,8-tetrahydrochromene-3-carboxylate?
The InChIKey is NBAPWIVJUAPFSR-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H20F3NO5/c1-10(2)27-19(26)17-15(11-6-8-12(9-7-11)29-20(21,22)23)16-13(25)4-3-5-14(16)28-18(17)24/h6-10,15H,3-5,24H2,1-2H3/t15-/m1/s1.
What are the key properties of propan-2-yl (4R)-2-amino-5-oxo-4-[4-(trifluoromethoxy)phenyl]-4,6,7,8-tetrahydrochromene-3-carboxylate?
propan-2-yl (4R)-2-amino-5-oxo-4-[4-(trifluoromethoxy)phenyl]-4,6,7,8-tetrahydrochromene-3-carboxylate has a molecular weight of 411.38 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4R)-2-amino-5-oxo-4-[4-(trifluoromethoxy)phenyl]-4,6,7,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 7242368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).