(3aR,7aR)-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one

C17H18F3NO4 — CID 134863986

IUPAC(3aR,7aR)-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
SMILESCO[C@](C(=O)N1C(=O)O[C@@H]2CCCC[C@H]21)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H18F3NO4/c1-24-16(17(18,19)20,11-7-3-2-4-8-11)14(22)21-12-9-5-6-10-13(12)25-15(21)23/h2-4,7-8,12-13H,5-6,9-10H2,1H3/t12-,13-,16+/m1/s1
InChIKeyRHJRSVHTBAJOHM-IOASZLSFSA-N
MW357.33 g/mol
LogP3.38
Rot. Bonds3

About (3aR,7aR)-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one

(3aR,7aR)-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one (PubChem CID 134863986) has the molecular formula C17H18F3NO4 and a molecular weight of 357.33 g/mol. Its IUPAC name is (3aR,7aR)-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name(3aR,7aR)-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
PubChem CID134863986
Molecular FormulaC17H18F3NO4
Molecular Weight357.33 g/mol
Exact Mass357.12
IUPAC Name(3aR,7aR)-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
SMILESCO[C@](C(=O)N1C(=O)O[C@@H]2CCCC[C@H]21)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H18F3NO4/c1-24-16(17(18,19)20,11-7-3-2-4-8-11)14(22)21-12-9-5-6-10-13(12)25-15(21)23/h2-4,7-8,12-13H,5-6,9-10H2,1H3/t12-,13-,16+/m1/s1
InChIKeyRHJRSVHTBAJOHM-IOASZLSFSA-N
XLogP3.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,7aR)-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one with MolForge

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Related Compounds

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(7S)-7-phenyl-8-oxa-1-azabicyclo[5.2.1]decane-9,10-dione
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ethyl N-methyl-N-(2-phenyl-2-phenylmethoxybutanoyl)carbamate
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8-Oxa-1-aza-7-phenylbicyclo[5.2.1]decane-9,10-dione
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(4S)-3-(2,2-difluoroacetyl)-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
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3-[(2R)-2-(4-fluorophenyl)-2-phenylmethoxyacetyl]-1,3-oxazolidin-2-one
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(4S,5R)-3-[(2S)-2-fluorohexanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The IUPAC name of (3aR,7aR)-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one (CID 134863986) is (3aR,7aR)-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one.
What is the SMILES notation for (3aR,7aR)-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The canonical SMILES for (3aR,7aR)-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one is CO[C@](C(=O)N1C(=O)O[C@@H]2CCCC[C@H]21)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (3aR,7aR)-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The InChIKey is RHJRSVHTBAJOHM-IOASZLSFSA-N. The full InChI is InChI=1S/C17H18F3NO4/c1-24-16(17(18,19)20,11-7-3-2-4-8-11)14(22)21-12-9-5-6-10-13(12)25-15(21)23/h2-4,7-8,12-13H,5-6,9-10H2,1H3/t12-,13-,16+/m1/s1.
What are the key properties of (3aR,7aR)-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
(3aR,7aR)-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one has a molecular weight of 357.33 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-3-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one is sourced from PubChem (CID 134863986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).