(7aR)-7-hydroxy-7a-(hydroxymethyl)-6-methyl-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

C11H19NO4 — CID 171035849

IUPAC(7aR)-7-hydroxy-7a-(hydroxymethyl)-6-methyl-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC(C)C1OCN2C(=O)C(C)C(O)[C@]12CO
InChIInChI=1S/C11H19NO4/c1-6(2)9-11(4-13)8(14)7(3)10(15)12(11)5-16-9/h6-9,13-14H,4-5H2,1-3H3/t7?,8?,9?,11-/m1/s1
InChIKeyWSCSAVPTKSPACL-AWAZGIPZSA-N
MW229.28 g/mol
LogP-0.43
Rot. Bonds2

About (7aR)-7-hydroxy-7a-(hydroxymethyl)-6-methyl-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

(7aR)-7-hydroxy-7a-(hydroxymethyl)-6-methyl-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 171035849) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is (7aR)-7-hydroxy-7a-(hydroxymethyl)-6-methyl-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(7aR)-7-hydroxy-7a-(hydroxymethyl)-6-methyl-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID171035849
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name(7aR)-7-hydroxy-7a-(hydroxymethyl)-6-methyl-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC(C)C1OCN2C(=O)C(C)C(O)[C@]12CO
InChIInChI=1S/C11H19NO4/c1-6(2)9-11(4-13)8(14)7(3)10(15)12(11)5-16-9/h6-9,13-14H,4-5H2,1-3H3/t7?,8?,9?,11-/m1/s1
InChIKeyWSCSAVPTKSPACL-AWAZGIPZSA-N
XLogP-0.43
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(8S)-1-hydroxy-2-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 134855970
(1S,2R)-1-hydroxy-2-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 135036655
CID 59097316
CID 59097316
(7aS)-1,7a-dimethyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one;2-methylpropane
CID 143955444
(1R,2S,8S)-1-hydroxy-2-methyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 10329490
(3R,7aS)-3-tert-butyl-6-hydroxy-7a-[(1S)-1-hydroxy-2-methylpropyl]-6-methyl-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione
CID 10859531
(3R,7S,7aR)-3-tert-butyl-7-hydroxy-7a-[(1S)-1-hydroxy-2-methylpropyl]-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 10880204
(3R,4S,5R,6S)-1-Aza-4-hydroxy-5-hydroxymethyl-6-isopropyl-3-methyl-7-oxabicycl[3.3.0]octan-2-one
CID 10889694
(3R,7aS)-3-tert-butyl-7a-[(1R)-1-hydroxy-2-methylpropyl]-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione
CID 10890910
(3R,7aS)-3-tert-butyl-7a-[(1S)-1-hydroxy-2-methylpropyl]-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-5,7-dione
CID 10923584
(3R,4S,5R,6S)-1-Aza-4-hydroxy-5-formyl-6-isopropyl-3-methyl-7-oxabicycl[3.3.0]octan-2-one
CID 10944177
(3R,4S,5S,6S)-1-Aza-5-carboxyl-4-hydroxy-6-isopropyl-3-methyl-7-oxabicyclo[3.3.0]octan-2-one
CID 11010155

Frequently Asked Questions

What is the IUPAC name of (7aR)-7-hydroxy-7a-(hydroxymethyl)-6-methyl-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (7aR)-7-hydroxy-7a-(hydroxymethyl)-6-methyl-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 171035849) is (7aR)-7-hydroxy-7a-(hydroxymethyl)-6-methyl-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (7aR)-7-hydroxy-7a-(hydroxymethyl)-6-methyl-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (7aR)-7-hydroxy-7a-(hydroxymethyl)-6-methyl-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is CC(C)C1OCN2C(=O)C(C)C(O)[C@]12CO.
What is the InChIKey of (7aR)-7-hydroxy-7a-(hydroxymethyl)-6-methyl-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is WSCSAVPTKSPACL-AWAZGIPZSA-N. The full InChI is InChI=1S/C11H19NO4/c1-6(2)9-11(4-13)8(14)7(3)10(15)12(11)5-16-9/h6-9,13-14H,4-5H2,1-3H3/t7?,8?,9?,11-/m1/s1.
What are the key properties of (7aR)-7-hydroxy-7a-(hydroxymethyl)-6-methyl-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?
(7aR)-7-hydroxy-7a-(hydroxymethyl)-6-methyl-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 229.28 g/mol, XLogP of -0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-7-hydroxy-7a-(hydroxymethyl)-6-methyl-1-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 171035849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).