(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

C28H34Cl2F2N2O4 — CID 70236714

IUPAC(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
SMILESCC(C)(CCOCCO)C[C@@H]1N2[C@@H](C(=O)OC2(C)C)[C@H](c2cccc(Cl)c2F)[C@@]1(N)c1ccc(Cl)cc1F
InChIInChI=1S/C28H34Cl2F2N2O4/c1-26(2,10-12-37-13-11-35)15-21-28(33,18-9-8-16(29)14-20(18)31)22(17-6-5-7-19(30)23(17)32)24-25(36)38-27(3,4)34(21)24/h5-9,14,21-22,24,35H,10-13,15,33H2,1-4H3/t21-,22-,24+,28+/m0/s1
InChIKeyOQAYAIAGBLQCBR-XGBRHKLLSA-N
MW571.49 g/mol
LogP5.37
Rot. Bonds9

About (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

(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 (PubChem CID 70236714) has the molecular formula C28H34Cl2F2N2O4 and a molecular weight of 571.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70236714
Molecular FormulaC28H34Cl2F2N2O4
Molecular Weight571.49 g/mol
Exact Mass570.19
IUPAC Name(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
SMILESCC(C)(CCOCCO)C[C@@H]1N2[C@@H](C(=O)OC2(C)C)[C@H](c2cccc(Cl)c2F)[C@@]1(N)c1ccc(Cl)cc1F
InChIInChI=1S/C28H34Cl2F2N2O4/c1-26(2,10-12-37-13-11-35)15-21-28(33,18-9-8-16(29)14-20(18)31)22(17-6-5-7-19(30)23(17)32)24-25(36)38-27(3,4)34(21)24/h5-9,14,21-22,24,35H,10-13,15,33H2,1-4H3/t21-,22-,24+,28+/m0/s1
InChIKeyOQAYAIAGBLQCBR-XGBRHKLLSA-N
XLogP5.37
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.49
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
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
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
methyl (2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(2-methoxyethoxy)ethylcarbamoyl]-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 58710848
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
4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-1-[(2-chlorophenyl)methyl]-5-methylpyrrolidine-2-carboxylic acid
CID 123749779
(2R,3S,4R,5S)-4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-[2,2-dimethyl-4-(methylsulfanylamino)butyl]pyrrolidine-2-carboxamide
CID 129059501
(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
(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
(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

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-[4-(2-hydroxyethoxy)-2,2-dimethylbutyl]-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-[4-(2-hydroxyethoxy)-2,2-dimethylbutyl]-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one (CID 70236714) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(CCOCCO)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-[4-(2-hydroxyethoxy)-2,2-dimethylbutyl]-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one?
The InChIKey is OQAYAIAGBLQCBR-XGBRHKLLSA-N. The full InChI is InChI=1S/C28H34Cl2F2N2O4/c1-26(2,10-12-37-13-11-35)15-21-28(33,18-9-8-16(29)14-20(18)31)22(17-6-5-7-19(30)23(17)32)24-25(36)38-27(3,4)34(21)24/h5-9,14,21-22,24,35H,10-13,15,33H2,1-4H3/t21-,22-,24+,28+/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-[4-(2-hydroxyethoxy)-2,2-dimethylbutyl]-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-[4-(2-hydroxyethoxy)-2,2-dimethylbutyl]-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one has a molecular weight of 571.49 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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-[4-(2-hydroxyethoxy)-2,2-dimethylbutyl]-3,3-dimethyl-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one is sourced from PubChem (CID 70236714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).