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

C10H19NO2 — CID 150809178

IUPAC2-[(7R,7aS)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]ethanol
SMILESCC1(C)OC[C@@H]2[C@@H](CCO)CCN21
InChIInChI=1S/C10H19NO2/c1-10(2)11-5-3-8(4-6-12)9(11)7-13-10/h8-9,12H,3-7H2,1-2H3/t8-,9-/m1/s1
InChIKeyKHNKUIVPYOCFPF-RKDXNWHRSA-N
MW185.27 g/mol
LogP0.83
Rot. Bonds2

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

2-[(7R,7aS)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]ethanol (PubChem CID 150809178) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is 2-[(7R,7aS)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]ethanol.

Molecular Properties

Compound Name2-[(7R,7aS)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]ethanol
PubChem CID150809178
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Name2-[(7R,7aS)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]ethanol
SMILESCC1(C)OC[C@@H]2[C@@H](CCO)CCN21
InChIInChI=1S/C10H19NO2/c1-10(2)11-5-3-8(4-6-12)9(11)7-13-10/h8-9,12H,3-7H2,1-2H3/t8-,9-/m1/s1
InChIKeyKHNKUIVPYOCFPF-RKDXNWHRSA-N
XLogP0.83
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

6-fluoro-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-ol
CID 123830227
6,6-Difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-ol
CID 129208685
(6R,7aS)-6-fluoro-6-(methoxymethyl)-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole
CID 141470019
[(6S,7aS)-6-fluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl]methanol
CID 141470028
(7R,7aS)-6-fluoro-7-(methoxymethyl)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole
CID 141470029
[(6R,7aS)-6-fluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-yl]methanol
CID 141470043
(7aR)-6,6-difluoro-3,3-dimethyl-1,5,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-ol
CID 146621717
(7aR)-6-fluoro-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-ol
CID 154965501
[(3aS,4S,6aR)-5-methyl-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-4-yl]methanol
CID 67565976
(7R,7aS)-7-(2-hydroxyethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414065
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

Frequently Asked Questions

What is the IUPAC name of 2-[(7R,7aS)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]ethanol?
The IUPAC name of 2-[(7R,7aS)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]ethanol (CID 150809178) is 2-[(7R,7aS)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]ethanol.
What is the SMILES notation for 2-[(7R,7aS)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]ethanol?
The canonical SMILES for 2-[(7R,7aS)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]ethanol is CC1(C)OC[C@@H]2[C@@H](CCO)CCN21.
What is the InChIKey of 2-[(7R,7aS)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]ethanol?
The InChIKey is KHNKUIVPYOCFPF-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H19NO2/c1-10(2)11-5-3-8(4-6-12)9(11)7-13-10/h8-9,12H,3-7H2,1-2H3/t8-,9-/m1/s1.
What are the key properties of 2-[(7R,7aS)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]ethanol?
2-[(7R,7aS)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]ethanol has a molecular weight of 185.27 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7R,7aS)-3,3-dimethyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-7-yl]ethanol is sourced from PubChem (CID 150809178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).