(3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

C13H21NO3 — CID 135040435

IUPAC(3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC=CC[C@H]1C(=O)N2[C@H](CO[C@@H]2C(C)(C)C)[C@H]1O
InChIInChI=1S/C13H21NO3/c1-5-6-8-10(15)9-7-17-12(13(2,3)4)14(9)11(8)16/h5,8-10,12,15H,1,6-7H2,2-4H3/t8-,9-,10+,12-/m1/s1
InChIKeyRCVFYUJJDFBJCW-MWGHHZFTSA-N
MW239.31 g/mol
LogP1.15
Rot. Bonds2

About (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

(3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 135040435) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID135040435
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name(3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC=CC[C@H]1C(=O)N2[C@H](CO[C@@H]2C(C)(C)C)[C@H]1O
InChIInChI=1S/C13H21NO3/c1-5-6-8-10(15)9-7-17-12(13(2,3)4)14(9)11(8)16/h5,8-10,12,15H,1,6-7H2,2-4H3/t8-,9-,10+,12-/m1/s1
InChIKeyRCVFYUJJDFBJCW-MWGHHZFTSA-N
XLogP1.15
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one with MolForge

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Related Compounds

(6S,7aS)-6-fluoro-3,3-dimethyl-6-prop-2-enyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414577
6-fluoro-3,3-dimethyl-6-prop-2-enyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 142734576
(3R,7aR)-3-tert-butyl-6-prop-2-enyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione
CID 135040404
(6R)-3-tert-butyl-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 22863991
(6S)-3-tert-butyl-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 57045113
(3S,6R,7S,7aS)-3-tert-butyl-7-hydroxy-7,7a-dimethyl-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 90890877
(3S,7aS)-3-tert-butyl-7-hydroxy-7,7a-dimethyl-6-prop-2-enyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 91115514
(R)-6,6-diallyl-3,3-dimethyltetrahydropyrrolo[1,2-c]oxazol-5(3H)-one
CID 118342901
3,3-dimethyl-6,6-bis(prop-2-enyl)-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 118342903
(7aS)-6-allyl-3,3-dimethyltetrahydropyrrolo[1,2-c]oxazol-5(3H)-one
CID 118414813
3,3-Dimethyl-6-prop-2-enyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 142734629
(1R,7S,8S)-7-ethenyl-1-hydroxy-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 10997419

Frequently Asked Questions

What is the IUPAC name of (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (CID 135040435) is (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is C=CC[C@H]1C(=O)N2[C@H](CO[C@@H]2C(C)(C)C)[C@H]1O.
What is the InChIKey of (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is RCVFYUJJDFBJCW-MWGHHZFTSA-N. The full InChI is InChI=1S/C13H21NO3/c1-5-6-8-10(15)9-7-17-12(13(2,3)4)14(9)11(8)16/h5,8-10,12,15H,1,6-7H2,2-4H3/t8-,9-,10+,12-/m1/s1.
What are the key properties of (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
(3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 239.31 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 135040435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).