(5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(3-hydroxy-2,2-dimethylpropyl)-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one

C25H28Cl2F2N2O3 — CID 129059308

IUPAC(5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(3-hydroxy-2,2-dimethylpropyl)-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one
SMILESCC(C)(CO)C[C@@H]1N2[C@@H](C(=O)OC2(C)C)[C@H](c2cccc(Cl)c2F)[C@@]1(N)c1ccc(Cl)cc1F
InChIInChI=1S/C25H28Cl2F2N2O3/c1-23(2,12-32)11-18-25(30,15-9-8-13(26)10-17(15)28)19(14-6-5-7-16(27)20(14)29)21-22(33)34-24(3,4)31(18)21/h5-10,18-19,21,32H,11-12,30H2,1-4H3/t18-,19-,21+,25+/m0/s1
InChIKeyPGQGICKBQPEPFL-MZFHRINRSA-N
MW513.41 g/mol
LogP4.96
Rot. Bonds5

About (5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(3-hydroxy-2,2-dimethylpropyl)-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one

(5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(3-hydroxy-2,2-dimethylpropyl)-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one (PubChem CID 129059308) has the molecular formula C25H28Cl2F2N2O3 and a molecular weight of 513.41 g/mol. Its IUPAC name is (5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(3-hydroxy-2,2-dimethylpropyl)-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one.

Molecular Properties

Compound Name(5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(3-hydroxy-2,2-dimethylpropyl)-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one
PubChem CID129059308
Molecular FormulaC25H28Cl2F2N2O3
Molecular Weight513.41 g/mol
Exact Mass512.14
IUPAC Name(5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(3-hydroxy-2,2-dimethylpropyl)-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one
SMILESCC(C)(CO)C[C@@H]1N2[C@@H](C(=O)OC2(C)C)[C@H](c2cccc(Cl)c2F)[C@@]1(N)c1ccc(Cl)cc1F
InChIInChI=1S/C25H28Cl2F2N2O3/c1-23(2,12-32)11-18-25(30,15-9-8-13(26)10-17(15)28)19(14-6-5-7-16(27)20(14)29)21-22(33)34-24(3,4)31(18)21/h5-10,18-19,21,32H,11-12,30H2,1-4H3/t18-,19-,21+,25+/m0/s1
InChIKeyPGQGICKBQPEPFL-MZFHRINRSA-N
XLogP4.96
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.41
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(3-hydroxy-2,2-dimethylpropyl)-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one with MolForge

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Related Compounds

6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one
CID 90851226
(5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-[4-(2-hydroxyethoxy)-2,2-dimethylbutyl]-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one
CID 70236714
6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chlorophenyl)-5-(cyclopentylmethyl)-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one
CID 90715410
4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-formylpyrrolidine-2-carboxylic acid
CID 123563538
4-[(5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1,3-dioxo-7,7a-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]benzoic acid
CID 66807210
(2'S,4'S)-6-chloro-2'-(3-chloro-2-fluorophenyl)-4'-(3-hydroxy-2,2-dimethylpropyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 67338070
4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-1-[(2-chlorophenyl)methyl]-5-methylpyrrolidine-2-carboxylic acid
CID 123749779
4-[(3S,5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-3-cyclopropyl-5-(2,2-dimethylpropyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methoxybenzoic acid
CID 66807318
(3R,3'S,4'R,6'R,8'R,8'aS)-6-chloro-8'-(3-chloro-2-fluorophenyl)-6'-(2,2-dimethylpropyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
CID 129392622
(3S,4'R,6'R,8'S,8'aR)-6-chloro-8'-(3-chloro-2-fluorophenyl)-6'-(2,2-dimethylpropyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
CID 118227571
(1R,2S,3R,8S)-1-amino-2-(3-chloro-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)-N-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-6,6-dimethyl-3,5,7,8-tetrahydro-2H-pyrrolizine-3-carboxamide
CID 163711759
4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylbutyl)-N-(1-methyl-2-oxo-4-pyridinyl)pyrrolidine-2-carboxamide
CID 123613312

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(3-hydroxy-2,2-dimethylpropyl)-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one?
The IUPAC name of (5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(3-hydroxy-2,2-dimethylpropyl)-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one (CID 129059308) is (5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(3-hydroxy-2,2-dimethylpropyl)-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one.
What is the SMILES notation for (5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(3-hydroxy-2,2-dimethylpropyl)-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one?
The canonical SMILES for (5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(3-hydroxy-2,2-dimethylpropyl)-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one is CC(C)(CO)C[C@@H]1N2[C@@H](C(=O)OC2(C)C)[C@H](c2cccc(Cl)c2F)[C@@]1(N)c1ccc(Cl)cc1F.
What is the InChIKey of (5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(3-hydroxy-2,2-dimethylpropyl)-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one?
The InChIKey is PGQGICKBQPEPFL-MZFHRINRSA-N. The full InChI is InChI=1S/C25H28Cl2F2N2O3/c1-23(2,12-32)11-18-25(30,15-9-8-13(26)10-17(15)28)19(14-6-5-7-16(27)20(14)29)21-22(33)34-24(3,4)31(18)21/h5-10,18-19,21,32H,11-12,30H2,1-4H3/t18-,19-,21+,25+/m0/s1.
What are the key properties of (5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(3-hydroxy-2,2-dimethylpropyl)-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one?
(5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(3-hydroxy-2,2-dimethylpropyl)-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one has a molecular weight of 513.41 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(3-hydroxy-2,2-dimethylpropyl)-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one is sourced from PubChem (CID 129059308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).