(6R,7R)-3,3-dimethyl-7-(4-methylnaphthalen-1-yl)-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

C22H27NO2 — CID 59967195

IUPAC(6R,7R)-3,3-dimethyl-7-(4-methylnaphthalen-1-yl)-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCc1ccc([C@@H]2C3COC(C)(C)N3C(=O)[C@@H]2C(C)C)c2ccccc12
InChIInChI=1S/C22H27NO2/c1-13(2)19-20(18-12-25-22(4,5)23(18)21(19)24)17-11-10-14(3)15-8-6-7-9-16(15)17/h6-11,13,18-20H,12H2,1-5H3/t18?,19-,20-/m1/s1
InChIKeyKOZQDTPIPDRMCE-FXJNCMGBSA-N
MW337.46 g/mol
LogP4.48
Rot. Bonds2

About (6R,7R)-3,3-dimethyl-7-(4-methylnaphthalen-1-yl)-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

(6R,7R)-3,3-dimethyl-7-(4-methylnaphthalen-1-yl)-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 59967195) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is (6R,7R)-3,3-dimethyl-7-(4-methylnaphthalen-1-yl)-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(6R,7R)-3,3-dimethyl-7-(4-methylnaphthalen-1-yl)-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID59967195
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name(6R,7R)-3,3-dimethyl-7-(4-methylnaphthalen-1-yl)-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCc1ccc([C@@H]2C3COC(C)(C)N3C(=O)[C@@H]2C(C)C)c2ccccc12
InChIInChI=1S/C22H27NO2/c1-13(2)19-20(18-12-25-22(4,5)23(18)21(19)24)17-11-10-14(3)15-8-6-7-9-16(15)17/h6-11,13,18-20H,12H2,1-5H3/t18?,19-,20-/m1/s1
InChIKeyKOZQDTPIPDRMCE-FXJNCMGBSA-N
XLogP4.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-4-benzyl-3-[(2R)-2-methyl-3-naphthalen-2-ylpropanoyl]-1,3-oxazolidin-2-one
CID 140177019
(6S,7S)-7-fluoro-3,3-dimethyl-7-(4-methylnaphthalen-1-yl)-6-propan-2-yl-6,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 59967189
octyl (2S,3aS,6aS)-1-(4-naphthalen-2-ylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
CID 14699679
(6S,7R,7aS)-3,3,6-trimethyl-7-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 59034701
(11R,14S)-11,14-dimethyl-13-oxa-15-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9-pentaen-16-one
CID 59074994
(6R,7R)-7-(4-hept-1-ynylnaphthalen-1-yl)-3,3-dimethyl-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 59967186
(6R,7R)-7-hydroxy-3,3-dimethyl-7-naphthalen-1-yl-6-propan-2-yl-6,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 59967187
(6R,7R)-3,3-dimethyl-7-naphthalen-1-yl-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 59967191
(6R,7R)-7-hydroxy-3,3-dimethyl-7-(4-methylnaphthalen-1-yl)-6-propan-2-yl-6,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 59967192
3,3-Dimethyl-6-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 70073707
4-[(7S,8R)-7-hydroxy-1-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-2-yl]naphthalene-1-carbonitrile
CID 71101759
4-[(8R)-7-hydroxy-1-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-2-yl]naphthalene-1-carbonitrile
CID 71101761

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3,3-dimethyl-7-(4-methylnaphthalen-1-yl)-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (6R,7R)-3,3-dimethyl-7-(4-methylnaphthalen-1-yl)-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 59967195) is (6R,7R)-3,3-dimethyl-7-(4-methylnaphthalen-1-yl)-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (6R,7R)-3,3-dimethyl-7-(4-methylnaphthalen-1-yl)-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (6R,7R)-3,3-dimethyl-7-(4-methylnaphthalen-1-yl)-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is Cc1ccc([C@@H]2C3COC(C)(C)N3C(=O)[C@@H]2C(C)C)c2ccccc12.
What is the InChIKey of (6R,7R)-3,3-dimethyl-7-(4-methylnaphthalen-1-yl)-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is KOZQDTPIPDRMCE-FXJNCMGBSA-N. The full InChI is InChI=1S/C22H27NO2/c1-13(2)19-20(18-12-25-22(4,5)23(18)21(19)24)17-11-10-14(3)15-8-6-7-9-16(15)17/h6-11,13,18-20H,12H2,1-5H3/t18?,19-,20-/m1/s1.
What are the key properties of (6R,7R)-3,3-dimethyl-7-(4-methylnaphthalen-1-yl)-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
(6R,7R)-3,3-dimethyl-7-(4-methylnaphthalen-1-yl)-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 337.46 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3,3-dimethyl-7-(4-methylnaphthalen-1-yl)-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 59967195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).