(2R)-1-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-2-methyl-4-phenylbutane-1,3-dione

C18H21NO4 — CID 101144692

IUPAC(2R)-1-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-2-methyl-4-phenylbutane-1,3-dione
SMILESC[C@H](C(=O)Cc1ccccc1)C(=O)N1C(=O)O[C@H]2CCCC[C@@H]21
InChIInChI=1S/C18H21NO4/c1-12(15(20)11-13-7-3-2-4-8-13)17(21)19-14-9-5-6-10-16(14)23-18(19)22/h2-4,7-8,12,14,16H,5-6,9-11H2,1H3/t12-,14+,16+/m1/s1
InChIKeyMIGQKQWZAYWQDG-INWMFGNUSA-N
MW315.37 g/mol
LogP2.72
Rot. Bonds4

About (2R)-1-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-2-methyl-4-phenylbutane-1,3-dione

(2R)-1-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-2-methyl-4-phenylbutane-1,3-dione (PubChem CID 101144692) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is (2R)-1-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-2-methyl-4-phenylbutane-1,3-dione.

Molecular Properties

Compound Name(2R)-1-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-2-methyl-4-phenylbutane-1,3-dione
PubChem CID101144692
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name(2R)-1-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-2-methyl-4-phenylbutane-1,3-dione
SMILESC[C@H](C(=O)Cc1ccccc1)C(=O)N1C(=O)O[C@H]2CCCC[C@@H]21
InChIInChI=1S/C18H21NO4/c1-12(15(20)11-13-7-3-2-4-8-13)17(21)19-14-9-5-6-10-16(14)23-18(19)22/h2-4,7-8,12,14,16H,5-6,9-11H2,1H3/t12-,14+,16+/m1/s1
InChIKeyMIGQKQWZAYWQDG-INWMFGNUSA-N
XLogP2.72
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2R)-1-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-2-methyl-4-phenylbutane-1,3-dione with MolForge

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Related Compounds

(3aR,7aS)-3-(3-phenylpropanoyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 101144665
(3aS,7aS)-3-[(3S)-3-methylpentanoyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 101376014
(3aS,7aR)-3-benzylsulfanyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 101368046
(3aS)-3-benzylsulfinyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 134865527
benzyl (3aS,7aS)-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-4-carboxylate
CID 10891094
(2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylbutane-1,3-dione
CID 102120797
2-phenyl-N-[(1S,2S)-2-[(2-phenylacetyl)amino]cyclohexyl]acetamide
CID 1011315
(4S)-4-benzyl-3-[(2S)-2-bromo-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 14604024
4-cyclohexyl-5-oxo-6-phenylhexanoic acid
CID 141190794
(4R,5S)-4-methyl-3-[2-[4-(2-methylpropyl)phenyl]acetyl]-5-phenyl-1,3-oxazolidin-2-one
CID 11573880
(2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-cyclopentylpentane-1,4-dione
CID 59971923
(3aR,7R)-3-benzyl-7-iodo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 102179985

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-2-methyl-4-phenylbutane-1,3-dione?
The IUPAC name of (2R)-1-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-2-methyl-4-phenylbutane-1,3-dione (CID 101144692) is (2R)-1-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-2-methyl-4-phenylbutane-1,3-dione.
What is the SMILES notation for (2R)-1-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-2-methyl-4-phenylbutane-1,3-dione?
The canonical SMILES for (2R)-1-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-2-methyl-4-phenylbutane-1,3-dione is C[C@H](C(=O)Cc1ccccc1)C(=O)N1C(=O)O[C@H]2CCCC[C@@H]21.
What is the InChIKey of (2R)-1-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-2-methyl-4-phenylbutane-1,3-dione?
The InChIKey is MIGQKQWZAYWQDG-INWMFGNUSA-N. The full InChI is InChI=1S/C18H21NO4/c1-12(15(20)11-13-7-3-2-4-8-13)17(21)19-14-9-5-6-10-16(14)23-18(19)22/h2-4,7-8,12,14,16H,5-6,9-11H2,1H3/t12-,14+,16+/m1/s1.
What are the key properties of (2R)-1-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-2-methyl-4-phenylbutane-1,3-dione?
(2R)-1-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-2-methyl-4-phenylbutane-1,3-dione has a molecular weight of 315.37 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl]-2-methyl-4-phenylbutane-1,3-dione is sourced from PubChem (CID 101144692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).