(7aS)-7a-(aminomethyl)-6,7-dimethyl-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

C15H20N2O2 — CID 59869968

IUPAC(7aS)-7a-(aminomethyl)-6,7-dimethyl-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC1C(=O)N2C(c3ccccc3)OC[C@@]2(CN)C1C
InChIInChI=1S/C15H20N2O2/c1-10-11(2)15(8-16)9-19-14(17(15)13(10)18)12-6-4-3-5-7-12/h3-7,10-11,14H,8-9,16H2,1-2H3/t10?,11?,14?,15-/m0/s1
InChIKeySQMZHTCSVHGNJT-MVAQFVTJSA-N
MW260.34 g/mol
LogP1.53
Rot. Bonds2

About (7aS)-7a-(aminomethyl)-6,7-dimethyl-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

(7aS)-7a-(aminomethyl)-6,7-dimethyl-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 59869968) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is (7aS)-7a-(aminomethyl)-6,7-dimethyl-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(7aS)-7a-(aminomethyl)-6,7-dimethyl-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID59869968
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name(7aS)-7a-(aminomethyl)-6,7-dimethyl-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC1C(=O)N2C(c3ccccc3)OC[C@@]2(CN)C1C
InChIInChI=1S/C15H20N2O2/c1-10-11(2)15(8-16)9-19-14(17(15)13(10)18)12-6-4-3-5-7-12/h3-7,10-11,14H,8-9,16H2,1-2H3/t10?,11?,14?,15-/m0/s1
InChIKeySQMZHTCSVHGNJT-MVAQFVTJSA-N
XLogP1.53
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(7aR)-6,7-dimethyl-7a-(oxomethyl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one;rutherfordium
CID 59869963
6,7-dimethyl-7a-(3-methylbutan-2-yl)-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 20716505
7-ethyl-6,7a-dimethyl-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 20645030
(3S,7aR)-7a-methyl-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 59914179
(2R)-2-methyl-5-phenyl-4-oxa-6-azatricyclo[6.5.0.02,6]tridecan-7-one
CID 54242371
ethyl 5-oxo-3-phenyl-7a-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
CID 69408578
(3R,6S,7aR)-6-hydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carbonitrile
CID 11425070
(3R,6S,7S,7aS)-6,7-dimethyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 11218500
(3R,7aR)-3-phenyl-7a-prop-2-enyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 15427486
[(3R,5R)-3,5-diphenyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
CID 833098
[(3R,5S)-3,5-diphenyl-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
CID 833097
(3R,7aR)-7a-(2-nitroethyl)-3-phenyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 101021937

Frequently Asked Questions

What is the IUPAC name of (7aS)-7a-(aminomethyl)-6,7-dimethyl-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (7aS)-7a-(aminomethyl)-6,7-dimethyl-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 59869968) is (7aS)-7a-(aminomethyl)-6,7-dimethyl-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (7aS)-7a-(aminomethyl)-6,7-dimethyl-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (7aS)-7a-(aminomethyl)-6,7-dimethyl-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is CC1C(=O)N2C(c3ccccc3)OC[C@@]2(CN)C1C.
What is the InChIKey of (7aS)-7a-(aminomethyl)-6,7-dimethyl-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is SQMZHTCSVHGNJT-MVAQFVTJSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-10-11(2)15(8-16)9-19-14(17(15)13(10)18)12-6-4-3-5-7-12/h3-7,10-11,14H,8-9,16H2,1-2H3/t10?,11?,14?,15-/m0/s1.
What are the key properties of (7aS)-7a-(aminomethyl)-6,7-dimethyl-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
(7aS)-7a-(aminomethyl)-6,7-dimethyl-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 260.34 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-7a-(aminomethyl)-6,7-dimethyl-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 59869968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).