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

C21H24FNO4 — CID 1005905

IUPACpropan-2-yl (4S)-2-amino-4-(2-fluorophenyl)-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]1c1ccccc1F
InChIInChI=1S/C21H24FNO4/c1-11(2)26-20(25)18-16(12-7-5-6-8-13(12)22)17-14(24)9-21(3,4)10-15(17)27-19(18)23/h5-8,11,16H,9-10,23H2,1-4H3/t16-/m0/s1
InChIKeyZYXRHOGCXSESSY-INIZCTEOSA-N
MW373.42 g/mol
LogP3.70
Rot. Bonds3

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

propan-2-yl (4S)-2-amino-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate (PubChem CID 1005905) has the molecular formula C21H24FNO4 and a molecular weight of 373.42 g/mol. Its IUPAC name is propan-2-yl (4S)-2-amino-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (4S)-2-amino-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
PubChem CID1005905
Molecular FormulaC21H24FNO4
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Namepropan-2-yl (4S)-2-amino-4-(2-fluorophenyl)-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]1c1ccccc1F
InChIInChI=1S/C21H24FNO4/c1-11(2)26-20(25)18-16(12-7-5-6-8-13(12)22)17-14(24)9-21(3,4)10-15(17)27-19(18)23/h5-8,11,16H,9-10,23H2,1-4H3/t16-/m0/s1
InChIKeyZYXRHOGCXSESSY-INIZCTEOSA-N
XLogP3.70
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
2-methoxyethyl 2-amino-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3748852
propan-2-yl (4S)-2-amino-4-(3,4-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1004649
ethyl (4S)-2-amino-4-(2,6-difluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 51688513
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-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 139236241
ethyl (4S)-2-amino-4-(2-chlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 6958405
ethyl (4R)-2-amino-4-(2-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 2297819
methyl (4R)-2-amino-7,7-dimethyl-4-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 1421453
methyl 2-amino-7,7-dimethyl-4-(2-nitrophenyl)-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3723457
methyl (4R)-2-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 40803460
ethyl 2-amino-4-(2,3-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
CID 3999846

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4S)-2-amino-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The IUPAC name of propan-2-yl (4S)-2-amino-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate (CID 1005905) is propan-2-yl (4S)-2-amino-4-(2-fluorophenyl)-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-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The canonical SMILES for propan-2-yl (4S)-2-amino-4-(2-fluorophenyl)-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]1c1ccccc1F.
What is the InChIKey of propan-2-yl (4S)-2-amino-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
The InChIKey is ZYXRHOGCXSESSY-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24FNO4/c1-11(2)26-20(25)18-16(12-7-5-6-8-13(12)22)17-14(24)9-21(3,4)10-15(17)27-19(18)23/h5-8,11,16H,9-10,23H2,1-4H3/t16-/m0/s1.
What are the key properties of propan-2-yl (4S)-2-amino-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate?
propan-2-yl (4S)-2-amino-4-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate has a molecular weight of 373.42 g/mol, XLogP of 3.70, 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-(2-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate is sourced from PubChem (CID 1005905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).