(3R,6S,7aR)-3,6-dimethyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one

C8H13NO2 — CID 143577763

IUPAC(3R,6S,7aR)-3,6-dimethyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
SMILESC[C@@H]1CO[C@@H]2C[C@H](C)C(=O)N12
InChIInChI=1S/C8H13NO2/c1-5-3-7-9(8(5)10)6(2)4-11-7/h5-7H,3-4H2,1-2H3/t5-,6+,7+/m0/s1
InChIKeyPEEZTLTVFCVVKB-RRKCRQDMSA-N
MW155.20 g/mol
LogP0.60
Rot. Bonds

About (3R,6S,7aR)-3,6-dimethyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one

(3R,6S,7aR)-3,6-dimethyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 143577763) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is (3R,6S,7aR)-3,6-dimethyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3R,6S,7aR)-3,6-dimethyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID143577763
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name(3R,6S,7aR)-3,6-dimethyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
SMILESC[C@@H]1CO[C@@H]2C[C@H](C)C(=O)N12
InChIInChI=1S/C8H13NO2/c1-5-3-7-9(8(5)10)6(2)4-11-7/h5-7H,3-4H2,1-2H3/t5-,6+,7+/m0/s1
InChIKeyPEEZTLTVFCVVKB-RRKCRQDMSA-N
XLogP0.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,7aR)-3,6-dimethyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The IUPAC name of (3R,6S,7aR)-3,6-dimethyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one (CID 143577763) is (3R,6S,7aR)-3,6-dimethyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one.
What is the SMILES notation for (3R,6S,7aR)-3,6-dimethyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The canonical SMILES for (3R,6S,7aR)-3,6-dimethyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one is C[C@@H]1CO[C@@H]2C[C@H](C)C(=O)N12.
What is the InChIKey of (3R,6S,7aR)-3,6-dimethyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is PEEZTLTVFCVVKB-RRKCRQDMSA-N. The full InChI is InChI=1S/C8H13NO2/c1-5-3-7-9(8(5)10)6(2)4-11-7/h5-7H,3-4H2,1-2H3/t5-,6+,7+/m0/s1.
What are the key properties of (3R,6S,7aR)-3,6-dimethyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
(3R,6S,7aR)-3,6-dimethyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one has a molecular weight of 155.20 g/mol, XLogP of 0.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,7aR)-3,6-dimethyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one is sourced from PubChem (CID 143577763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).