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

C13H22N2O — CID 102170862

IUPAC(5R,7aS)-2-tert-butyl-5-prop-2-enyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESC=CC[C@H]1CC[C@H]2CN(C(C)(C)C)C(=O)N12
InChIInChI=1S/C13H22N2O/c1-5-6-10-7-8-11-9-14(13(2,3)4)12(16)15(10)11/h5,10-11H,1,6-9H2,2-4H3/t10-,11-/m0/s1
InChIKeyHJYQUULDXYVCKS-QWRGUYRKSA-N
MW222.33 g/mol
LogP2.63
Rot. Bonds2

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

(5R,7aS)-2-tert-butyl-5-prop-2-enyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one (PubChem CID 102170862) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is (5R,7aS)-2-tert-butyl-5-prop-2-enyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one.

Molecular Properties

Compound Name(5R,7aS)-2-tert-butyl-5-prop-2-enyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
PubChem CID102170862
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name(5R,7aS)-2-tert-butyl-5-prop-2-enyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESC=CC[C@H]1CC[C@H]2CN(C(C)(C)C)C(=O)N12
InChIInChI=1S/C13H22N2O/c1-5-6-10-7-8-11-9-14(13(2,3)4)12(16)15(10)11/h5,10-11H,1,6-9H2,2-4H3/t10-,11-/m0/s1
InChIKeyHJYQUULDXYVCKS-QWRGUYRKSA-N
XLogP2.63
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,7aS)-2-tert-butyl-5-prop-2-enyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
The IUPAC name of (5R,7aS)-2-tert-butyl-5-prop-2-enyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one (CID 102170862) is (5R,7aS)-2-tert-butyl-5-prop-2-enyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one.
What is the SMILES notation for (5R,7aS)-2-tert-butyl-5-prop-2-enyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
The canonical SMILES for (5R,7aS)-2-tert-butyl-5-prop-2-enyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one is C=CC[C@H]1CC[C@H]2CN(C(C)(C)C)C(=O)N12.
What is the InChIKey of (5R,7aS)-2-tert-butyl-5-prop-2-enyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
The InChIKey is HJYQUULDXYVCKS-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H22N2O/c1-5-6-10-7-8-11-9-14(13(2,3)4)12(16)15(10)11/h5,10-11H,1,6-9H2,2-4H3/t10-,11-/m0/s1.
What are the key properties of (5R,7aS)-2-tert-butyl-5-prop-2-enyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
(5R,7aS)-2-tert-butyl-5-prop-2-enyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one has a molecular weight of 222.33 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7aS)-2-tert-butyl-5-prop-2-enyl-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one is sourced from PubChem (CID 102170862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).