[(3R,6R,7aS)-3-tert-butyl-2-methyl-1-oxo-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-6-yl] benzoate

C18H24N2O3 — CID 10870815

IUPAC[(3R,6R,7aS)-3-tert-butyl-2-methyl-1-oxo-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-6-yl] benzoate
SMILESCN1C(=O)[C@@H]2C[C@@H](OC(=O)c3ccccc3)CN2[C@H]1C(C)(C)C
InChIInChI=1S/C18H24N2O3/c1-18(2,3)17-19(4)15(21)14-10-13(11-20(14)17)23-16(22)12-8-6-5-7-9-12/h5-9,13-14,17H,10-11H2,1-4H3/t13-,14+,17+/m1/s1
InChIKeyLIOPYEGNYQJRDG-KEYYUXOJSA-N
MW316.40 g/mol
LogP2.13
Rot. Bonds2

About [(3R,6R,7aS)-3-tert-butyl-2-methyl-1-oxo-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-6-yl] benzoate

[(3R,6R,7aS)-3-tert-butyl-2-methyl-1-oxo-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-6-yl] benzoate (PubChem CID 10870815) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is [(3R,6R,7aS)-3-tert-butyl-2-methyl-1-oxo-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-6-yl] benzoate.

Molecular Properties

Compound Name[(3R,6R,7aS)-3-tert-butyl-2-methyl-1-oxo-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-6-yl] benzoate
PubChem CID10870815
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name[(3R,6R,7aS)-3-tert-butyl-2-methyl-1-oxo-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-6-yl] benzoate
SMILESCN1C(=O)[C@@H]2C[C@@H](OC(=O)c3ccccc3)CN2[C@H]1C(C)(C)C
InChIInChI=1S/C18H24N2O3/c1-18(2,3)17-19(4)15(21)14-10-13(11-20(14)17)23-16(22)12-8-6-5-7-9-12/h5-9,13-14,17H,10-11H2,1-4H3/t13-,14+,17+/m1/s1
InChIKeyLIOPYEGNYQJRDG-KEYYUXOJSA-N
XLogP2.13
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3R,6R,7aS)-3-tert-butyl-2-methyl-1-oxo-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-6-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,6R,7aS)-3-tert-butyl-2-methyl-1-oxo-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-6-yl] benzoate?
The IUPAC name of [(3R,6R,7aS)-3-tert-butyl-2-methyl-1-oxo-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-6-yl] benzoate (CID 10870815) is [(3R,6R,7aS)-3-tert-butyl-2-methyl-1-oxo-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-6-yl] benzoate.
What is the SMILES notation for [(3R,6R,7aS)-3-tert-butyl-2-methyl-1-oxo-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-6-yl] benzoate?
The canonical SMILES for [(3R,6R,7aS)-3-tert-butyl-2-methyl-1-oxo-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-6-yl] benzoate is CN1C(=O)[C@@H]2C[C@@H](OC(=O)c3ccccc3)CN2[C@H]1C(C)(C)C.
What is the InChIKey of [(3R,6R,7aS)-3-tert-butyl-2-methyl-1-oxo-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-6-yl] benzoate?
The InChIKey is LIOPYEGNYQJRDG-KEYYUXOJSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-18(2,3)17-19(4)15(21)14-10-13(11-20(14)17)23-16(22)12-8-6-5-7-9-12/h5-9,13-14,17H,10-11H2,1-4H3/t13-,14+,17+/m1/s1.
What are the key properties of [(3R,6R,7aS)-3-tert-butyl-2-methyl-1-oxo-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-6-yl] benzoate?
[(3R,6R,7aS)-3-tert-butyl-2-methyl-1-oxo-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-6-yl] benzoate has a molecular weight of 316.40 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R,7aS)-3-tert-butyl-2-methyl-1-oxo-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-6-yl] benzoate is sourced from PubChem (CID 10870815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).