(7aR)-2-[(3R)-1-tert-butyl-5-oxopyrrolidin-3-yl]-7a-propyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione

C17H27N3O3 — CID 124887040

IUPAC(7aR)-2-[(3R)-1-tert-butyl-5-oxopyrrolidin-3-yl]-7a-propyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
SMILESCCC[C@]12CCCN1C(=O)N([C@@H]1CC(=O)N(C(C)(C)C)C1)C2=O
InChIInChI=1S/C17H27N3O3/c1-5-7-17-8-6-9-18(17)15(23)20(14(17)22)12-10-13(21)19(11-12)16(2,3)4/h12H,5-11H2,1-4H3/t12-,17-/m1/s1
InChIKeyIZIZTYQPFKXVOK-SJKOYZFVSA-N
MW321.42 g/mol
LogP1.98
Rot. Bonds3

About (7aR)-2-[(3R)-1-tert-butyl-5-oxopyrrolidin-3-yl]-7a-propyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione

(7aR)-2-[(3R)-1-tert-butyl-5-oxopyrrolidin-3-yl]-7a-propyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 124887040) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is (7aR)-2-[(3R)-1-tert-butyl-5-oxopyrrolidin-3-yl]-7a-propyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name(7aR)-2-[(3R)-1-tert-butyl-5-oxopyrrolidin-3-yl]-7a-propyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID124887040
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name(7aR)-2-[(3R)-1-tert-butyl-5-oxopyrrolidin-3-yl]-7a-propyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
SMILESCCC[C@]12CCCN1C(=O)N([C@@H]1CC(=O)N(C(C)(C)C)C1)C2=O
InChIInChI=1S/C17H27N3O3/c1-5-7-17-8-6-9-18(17)15(23)20(14(17)22)12-10-13(21)19(11-12)16(2,3)4/h12H,5-11H2,1-4H3/t12-,17-/m1/s1
InChIKeyIZIZTYQPFKXVOK-SJKOYZFVSA-N
XLogP1.98
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7aR)-2-[(3R)-1-tert-butyl-5-oxopyrrolidin-3-yl]-7a-propyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of (7aR)-2-[(3R)-1-tert-butyl-5-oxopyrrolidin-3-yl]-7a-propyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione (CID 124887040) is (7aR)-2-[(3R)-1-tert-butyl-5-oxopyrrolidin-3-yl]-7a-propyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for (7aR)-2-[(3R)-1-tert-butyl-5-oxopyrrolidin-3-yl]-7a-propyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for (7aR)-2-[(3R)-1-tert-butyl-5-oxopyrrolidin-3-yl]-7a-propyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione is CCC[C@]12CCCN1C(=O)N([C@@H]1CC(=O)N(C(C)(C)C)C1)C2=O.
What is the InChIKey of (7aR)-2-[(3R)-1-tert-butyl-5-oxopyrrolidin-3-yl]-7a-propyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is IZIZTYQPFKXVOK-SJKOYZFVSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-5-7-17-8-6-9-18(17)15(23)20(14(17)22)12-10-13(21)19(11-12)16(2,3)4/h12H,5-11H2,1-4H3/t12-,17-/m1/s1.
What are the key properties of (7aR)-2-[(3R)-1-tert-butyl-5-oxopyrrolidin-3-yl]-7a-propyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?
(7aR)-2-[(3R)-1-tert-butyl-5-oxopyrrolidin-3-yl]-7a-propyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 321.42 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-2-[(3R)-1-tert-butyl-5-oxopyrrolidin-3-yl]-7a-propyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 124887040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).