(3R,6S,7aS)-6-hydroxy-3-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

C9H15NO3 — CID 15468744

IUPAC(3R,6S,7aS)-6-hydroxy-3-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC(C)[C@H]1OC[C@@H]2C[C@H](O)C(=O)N21
InChIInChI=1S/C9H15NO3/c1-5(2)9-10-6(4-13-9)3-7(11)8(10)12/h5-7,9,11H,3-4H2,1-2H3/t6-,7-,9+/m0/s1
InChIKeyDBHOSYDEJKQHNJ-ACLDMZEESA-N
MW185.22 g/mol
LogP-0.04
Rot. Bonds1

About (3R,6S,7aS)-6-hydroxy-3-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

(3R,6S,7aS)-6-hydroxy-3-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 15468744) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (3R,6S,7aS)-6-hydroxy-3-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3R,6S,7aS)-6-hydroxy-3-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID15468744
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(3R,6S,7aS)-6-hydroxy-3-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC(C)[C@H]1OC[C@@H]2C[C@H](O)C(=O)N21
InChIInChI=1S/C9H15NO3/c1-5(2)9-10-6(4-13-9)3-7(11)8(10)12/h5-7,9,11H,3-4H2,1-2H3/t6-,7-,9+/m0/s1
InChIKeyDBHOSYDEJKQHNJ-ACLDMZEESA-N
XLogP-0.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(7R,7AS)-3,3,7-Trimethyltetrahydro-3H,5H-pyrrolo[1,2-C]oxazol-5-one
CID 118414533
(6R,7S,7aS)-7-ethyl-6-hydroxy-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 125496273
(3R,7S,7aR)-3-tert-butyl-7-hydroxy-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 135029506
(3R,7R,7aR)-3-tert-butyl-7-hydroxy-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 135029736
(1R,3R,7R,7aS)-3-tert-butyl-7-hydroxy-1-methyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 135029737
lithium (6R,7S,7aS)-7-ethyl-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-6-olate
CID 138976869
3,3,6-Trimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 20621390
(4S)-4-ethyl-3-[(2S)-2-hydroxy-3-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]propanoyl]-1,3-oxazolidin-2-one
CID 59079553
(7aS)-3,3,6-trimethyltetrahydropyrrolo[1,2-c]oxazol-5(3H)-one
CID 60068589
(7R,7aS)-7-(2-hydroxyethyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414065
(6R,7S,7aS)-6-methoxy-3,3,7-trimethyltetrahydropyrrolo[1,2-c]oxazol-5(3H)-one
CID 118414302
(7S,7aS)-7-ethyl-6-hydroxy-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414311

Frequently Asked Questions

What is the IUPAC name of (3R,6S,7aS)-6-hydroxy-3-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (3R,6S,7aS)-6-hydroxy-3-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (CID 15468744) is (3R,6S,7aS)-6-hydroxy-3-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (3R,6S,7aS)-6-hydroxy-3-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (3R,6S,7aS)-6-hydroxy-3-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is CC(C)[C@H]1OC[C@@H]2C[C@H](O)C(=O)N21.
What is the InChIKey of (3R,6S,7aS)-6-hydroxy-3-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is DBHOSYDEJKQHNJ-ACLDMZEESA-N. The full InChI is InChI=1S/C9H15NO3/c1-5(2)9-10-6(4-13-9)3-7(11)8(10)12/h5-7,9,11H,3-4H2,1-2H3/t6-,7-,9+/m0/s1.
What are the key properties of (3R,6S,7aS)-6-hydroxy-3-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
(3R,6S,7aS)-6-hydroxy-3-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 185.22 g/mol, XLogP of -0.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,7aS)-6-hydroxy-3-propan-2-yl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 15468744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).