1-[(7R,7aS)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]ethane-1,2-diol

C10H19NO3 — CID 141470037

IUPAC1-[(7R,7aS)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]ethane-1,2-diol
SMILESCC1(C)OC[C@@H]2[C@H](C(O)CO)CCN21
InChIInChI=1S/C10H19NO3/c1-10(2)11-4-3-7(9(13)5-12)8(11)6-14-10/h7-9,12-13H,3-6H2,1-2H3/t7-,8-,9?/m1/s1
InChIKeyPCNIDUXNALBWEB-ZAZKALAHSA-N
MW201.27 g/mol
LogP-0.20
Rot. Bonds2

About 1-[(7R,7aS)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]ethane-1,2-diol

1-[(7R,7aS)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]ethane-1,2-diol (PubChem CID 141470037) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 1-[(7R,7aS)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[(7R,7aS)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]ethane-1,2-diol
PubChem CID141470037
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name1-[(7R,7aS)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]ethane-1,2-diol
SMILESCC1(C)OC[C@@H]2[C@H](C(O)CO)CCN21
InChIInChI=1S/C10H19NO3/c1-10(2)11-4-3-7(9(13)5-12)8(11)6-14-10/h7-9,12-13H,3-6H2,1-2H3/t7-,8-,9?/m1/s1
InChIKeyPCNIDUXNALBWEB-ZAZKALAHSA-N
XLogP-0.20
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(7R,7aS)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]ethane-1,2-diol with MolForge

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Related Compounds

[(6S,7aS)-6-fluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl]methanol
CID 141470028
[(6R,7aS)-6-fluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl]methanol
CID 141470043
[(3aS,4S,6aR)-5-methyl-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-4-yl]methanol
CID 67565976
(2,2,5-trimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl)methanol
CID 121474512
3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-ol
CID 123749242
(7R,7aS)-7-(methoxymethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
CID 141470021
2-[(7R,7aS)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]ethanol
CID 150809178
(7S,7aS)-7-ethyl-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-6-ol
CID 155671105
(7aR)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-ol
CID 163996172
(1S,2S,7S,8S)-1-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol
CID 10680930
(1R,2R,7S,8R)-1-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-ol
CID 10799433
[2-Methyl-1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]methanol
CID 117021952

Frequently Asked Questions

What is the IUPAC name of 1-[(7R,7aS)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]ethane-1,2-diol?
The IUPAC name of 1-[(7R,7aS)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]ethane-1,2-diol (CID 141470037) is 1-[(7R,7aS)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[(7R,7aS)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]ethane-1,2-diol?
The canonical SMILES for 1-[(7R,7aS)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]ethane-1,2-diol is CC1(C)OC[C@@H]2[C@H](C(O)CO)CCN21.
What is the InChIKey of 1-[(7R,7aS)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]ethane-1,2-diol?
The InChIKey is PCNIDUXNALBWEB-ZAZKALAHSA-N. The full InChI is InChI=1S/C10H19NO3/c1-10(2)11-4-3-7(9(13)5-12)8(11)6-14-10/h7-9,12-13H,3-6H2,1-2H3/t7-,8-,9?/m1/s1.
What are the key properties of 1-[(7R,7aS)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]ethane-1,2-diol?
1-[(7R,7aS)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]ethane-1,2-diol has a molecular weight of 201.27 g/mol, XLogP of -0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7R,7aS)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]ethane-1,2-diol is sourced from PubChem (CID 141470037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).