(2R,3aR,7R)-2-(hydroxymethyl)-2-methyl-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one

C14H17NO4 — CID 100932164

IUPAC(2R,3aR,7R)-2-(hydroxymethyl)-2-methyl-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one
SMILESC[C@]1(CO)C[C@@H]2C(=O)OC[C@@H](c3ccccc3)N2O1
InChIInChI=1S/C14H17NO4/c1-14(9-16)7-11-13(17)18-8-12(15(11)19-14)10-5-3-2-4-6-10/h2-6,11-12,16H,7-9H2,1H3/t11-,12+,14-/m1/s1
InChIKeyBCKMQEBZTLQYLY-MBNYWOFBSA-N
MW263.29 g/mol
LogP1.04
Rot. Bonds2

About (2R,3aR,7R)-2-(hydroxymethyl)-2-methyl-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one

(2R,3aR,7R)-2-(hydroxymethyl)-2-methyl-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one (PubChem CID 100932164) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (2R,3aR,7R)-2-(hydroxymethyl)-2-methyl-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one.

Molecular Properties

Compound Name(2R,3aR,7R)-2-(hydroxymethyl)-2-methyl-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one
PubChem CID100932164
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(2R,3aR,7R)-2-(hydroxymethyl)-2-methyl-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one
SMILESC[C@]1(CO)C[C@@H]2C(=O)OC[C@@H](c3ccccc3)N2O1
InChIInChI=1S/C14H17NO4/c1-14(9-16)7-11-13(17)18-8-12(15(11)19-14)10-5-3-2-4-6-10/h2-6,11-12,16H,7-9H2,1H3/t11-,12+,14-/m1/s1
InChIKeyBCKMQEBZTLQYLY-MBNYWOFBSA-N
XLogP1.04
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,3aR,7R)-2-(hydroxymethyl)-2-methyl-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one with MolForge

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Related Compounds

(3aR,7R)-7-phenylspiro[3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazine-2,1'-cyclopentane]-4-one
CID 102012783
(4S,7R)-6,6-dimethyl-1-oxo-4-phenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7-carbonitrile
CID 134864071
methyl (4S,6S,7S)-6-methyl-1-oxo-4,6-diphenyl-4,7,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7-carboxylate
CID 134971092
(4S,6S,8aS)-4-phenyl-6-propan-2-yl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one
CID 25179616
3-(3-methylbutanoyl)-4-phenyl-1,3-oxazolidin-2-one
CID 67991997
(4R)-3-[[2-[[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]methyl]-4-phenyl-1,3-oxazolidin-2-one
CID 138601240
(3aS,7S)-2-(2,4-dimethylphenyl)-7-phenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one
CID 101115156
[(1R,2S)-1-methyl-2-phenylcyclopropyl]methanol
CID 10607081
(1R,2S,6S,9R)-9-phenyl-7,11-dioxa-8-azatricyclo[6.4.0.02,6]dodecan-12-one
CID 10890601
(4S)-3-[(2S,3S)-1-benzyl-2-(hydroxymethyl)-2-methyl-4-oxoazetidin-3-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 10761399
(5R)-4-benzyl-5-phenyl-3-propylmorpholin-2-one
CID 102009380
(1S,2R,6S,9S)-7,7-dimethyl-4,9-diphenyl-11-oxa-4,8-diazatricyclo[6.4.0.02,6]dodecane-3,5,12-trione
CID 11429228

Frequently Asked Questions

What is the IUPAC name of (2R,3aR,7R)-2-(hydroxymethyl)-2-methyl-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one?
The IUPAC name of (2R,3aR,7R)-2-(hydroxymethyl)-2-methyl-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one (CID 100932164) is (2R,3aR,7R)-2-(hydroxymethyl)-2-methyl-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one.
What is the SMILES notation for (2R,3aR,7R)-2-(hydroxymethyl)-2-methyl-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one?
The canonical SMILES for (2R,3aR,7R)-2-(hydroxymethyl)-2-methyl-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one is C[C@]1(CO)C[C@@H]2C(=O)OC[C@@H](c3ccccc3)N2O1.
What is the InChIKey of (2R,3aR,7R)-2-(hydroxymethyl)-2-methyl-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one?
The InChIKey is BCKMQEBZTLQYLY-MBNYWOFBSA-N. The full InChI is InChI=1S/C14H17NO4/c1-14(9-16)7-11-13(17)18-8-12(15(11)19-14)10-5-3-2-4-6-10/h2-6,11-12,16H,7-9H2,1H3/t11-,12+,14-/m1/s1.
What are the key properties of (2R,3aR,7R)-2-(hydroxymethyl)-2-methyl-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one?
(2R,3aR,7R)-2-(hydroxymethyl)-2-methyl-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one has a molecular weight of 263.29 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,7R)-2-(hydroxymethyl)-2-methyl-7-phenyl-3,3a,6,7-tetrahydro-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one is sourced from PubChem (CID 100932164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).