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

C13H21NO2 — CID 57045113

IUPAC(6S)-3-tert-butyl-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC=CC[C@H]1CC2COC(C(C)(C)C)N2C1=O
InChIInChI=1S/C13H21NO2/c1-5-6-9-7-10-8-16-12(13(2,3)4)14(10)11(9)15/h5,9-10,12H,1,6-8H2,2-4H3/t9-,10?,12?/m0/s1
InChIKeyUTMWFPRFYHTRKV-BMQDGWLCSA-N
MW223.32 g/mol
LogP2.18
Rot. Bonds2

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

(6S)-3-tert-butyl-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 57045113) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (6S)-3-tert-butyl-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(6S)-3-tert-butyl-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID57045113
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(6S)-3-tert-butyl-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC=CC[C@H]1CC2COC(C(C)(C)C)N2C1=O
InChIInChI=1S/C13H21NO2/c1-5-6-9-7-10-8-16-12(13(2,3)4)14(10)11(9)15/h5,9-10,12H,1,6-8H2,2-4H3/t9-,10?,12?/m0/s1
InChIKeyUTMWFPRFYHTRKV-BMQDGWLCSA-N
XLogP2.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S)-3-tert-butyl-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (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) is (6S)-3-tert-butyl-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 (6S)-3-tert-butyl-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (6S)-3-tert-butyl-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is C=CC[C@H]1CC2COC(C(C)(C)C)N2C1=O.
What is the InChIKey of (6S)-3-tert-butyl-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is UTMWFPRFYHTRKV-BMQDGWLCSA-N. The full InChI is InChI=1S/C13H21NO2/c1-5-6-9-7-10-8-16-12(13(2,3)4)14(10)11(9)15/h5,9-10,12H,1,6-8H2,2-4H3/t9-,10?,12?/m0/s1.
What are the key properties of (6S)-3-tert-butyl-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
(6S)-3-tert-butyl-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 223.32 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-tert-butyl-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 57045113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).