propan-2-yl (4S)-2-amino-4-(3,4-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate

C21H23F2NO4 — CID 1004649

IUPACpropan-2-yl (4S)-2-amino-4-(3,4-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCC(C)OC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C21H23F2NO4/c1-10(2)27-20(26)18-16(11-5-6-12(22)13(23)7-11)17-14(25)8-21(3,4)9-15(17)28-19(18)24/h5-7,10,16H,8-9,24H2,1-4H3/t16-/m0/s1
InChIKeyRGJUWTGMWNLJRG-INIZCTEOSA-N
MW391.41 g/mol
LogP3.84
Rot. Bonds3

About propan-2-yl (4S)-2-amino-4-(3,4-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate

propan-2-yl (4S)-2-amino-4-(3,4-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate (PubChem CID 1004649) has the molecular formula C21H23F2NO4 and a molecular weight of 391.41 g/mol. Its IUPAC name is propan-2-yl (4S)-2-amino-4-(3,4-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (4S)-2-amino-4-(3,4-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
PubChem CID1004649
Molecular FormulaC21H23F2NO4
Molecular Weight391.41 g/mol
Exact Mass391.16
IUPAC Namepropan-2-yl (4S)-2-amino-4-(3,4-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
SMILESCC(C)OC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C21H23F2NO4/c1-10(2)27-20(26)18-16(11-5-6-12(22)13(23)7-11)17-14(25)8-21(3,4)9-15(17)28-19(18)24/h5-7,10,16H,8-9,24H2,1-4H3/t16-/m0/s1
InChIKeyRGJUWTGMWNLJRG-INIZCTEOSA-N
XLogP3.84
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propan-2-yl (4S)-2-amino-4-(3,4-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate with MolForge

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Related Compounds

propan-2-yl (4R)-2-amino-4-(2,4-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1004652
propan-2-yl (4S)-2-amino-4-(3-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 139236239
propan-2-yl (4S)-2-amino-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1005905
propan-2-yl (4S)-2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 139236241
ethyl (4S)-2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 985590
2-methoxyethyl 2-amino-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3156353
2-methoxyethyl 2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3728052
ethyl 2-amino-7,7-dimethyl-4-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3118120
methyl (4R)-2-amino-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1270739
benzyl (4S)-2-amino-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1005899
methyl 2-amino-4-(3-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 2892657
methyl (4S)-2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1010522

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4S)-2-amino-4-(3,4-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The IUPAC name of propan-2-yl (4S)-2-amino-4-(3,4-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate (CID 1004649) is propan-2-yl (4S)-2-amino-4-(3,4-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate.
What is the SMILES notation for propan-2-yl (4S)-2-amino-4-(3,4-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The canonical SMILES for propan-2-yl (4S)-2-amino-4-(3,4-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate is CC(C)OC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(F)c(F)c1.
What is the InChIKey of propan-2-yl (4S)-2-amino-4-(3,4-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The InChIKey is RGJUWTGMWNLJRG-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23F2NO4/c1-10(2)27-20(26)18-16(11-5-6-12(22)13(23)7-11)17-14(25)8-21(3,4)9-15(17)28-19(18)24/h5-7,10,16H,8-9,24H2,1-4H3/t16-/m0/s1.
What are the key properties of propan-2-yl (4S)-2-amino-4-(3,4-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
propan-2-yl (4S)-2-amino-4-(3,4-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate has a molecular weight of 391.41 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4S)-2-amino-4-(3,4-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate is sourced from PubChem (CID 1004649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).