(7aR)-2-[(3S)-1-propanoylpyrrolidin-3-yl]-7a-propyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione

C16H25N3O3 — CID 124741498

IUPAC(7aR)-2-[(3S)-1-propanoylpyrrolidin-3-yl]-7a-propyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
SMILESCCC[C@]12CCCN1C(=O)N([C@H]1CCN(C(=O)CC)C1)C2=O
InChIInChI=1S/C16H25N3O3/c1-3-7-16-8-5-9-18(16)15(22)19(14(16)21)12-6-10-17(11-12)13(20)4-2/h12H,3-11H2,1-2H3/t12-,16+/m0/s1
InChIKeyWIYCHUVXAVKVTJ-BLLLJJGKSA-N
MW307.39 g/mol
LogP1.59
Rot. Bonds4

About (7aR)-2-[(3S)-1-propanoylpyrrolidin-3-yl]-7a-propyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione

(7aR)-2-[(3S)-1-propanoylpyrrolidin-3-yl]-7a-propyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 124741498) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is (7aR)-2-[(3S)-1-propanoylpyrrolidin-3-yl]-7a-propyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name(7aR)-2-[(3S)-1-propanoylpyrrolidin-3-yl]-7a-propyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID124741498
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name(7aR)-2-[(3S)-1-propanoylpyrrolidin-3-yl]-7a-propyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
SMILESCCC[C@]12CCCN1C(=O)N([C@H]1CCN(C(=O)CC)C1)C2=O
InChIInChI=1S/C16H25N3O3/c1-3-7-16-8-5-9-18(16)15(22)19(14(16)21)12-6-10-17(11-12)13(20)4-2/h12H,3-11H2,1-2H3/t12-,16+/m0/s1
InChIKeyWIYCHUVXAVKVTJ-BLLLJJGKSA-N
XLogP1.59
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.59
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-[(3S)-1-propanoylpyrrolidin-3-yl]-7a-propyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of (7aR)-2-[(3S)-1-propanoylpyrrolidin-3-yl]-7a-propyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione (CID 124741498) is (7aR)-2-[(3S)-1-propanoylpyrrolidin-3-yl]-7a-propyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for (7aR)-2-[(3S)-1-propanoylpyrrolidin-3-yl]-7a-propyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for (7aR)-2-[(3S)-1-propanoylpyrrolidin-3-yl]-7a-propyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione is CCC[C@]12CCCN1C(=O)N([C@H]1CCN(C(=O)CC)C1)C2=O.
What is the InChIKey of (7aR)-2-[(3S)-1-propanoylpyrrolidin-3-yl]-7a-propyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is WIYCHUVXAVKVTJ-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-3-7-16-8-5-9-18(16)15(22)19(14(16)21)12-6-10-17(11-12)13(20)4-2/h12H,3-11H2,1-2H3/t12-,16+/m0/s1.
What are the key properties of (7aR)-2-[(3S)-1-propanoylpyrrolidin-3-yl]-7a-propyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?
(7aR)-2-[(3S)-1-propanoylpyrrolidin-3-yl]-7a-propyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 307.39 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-2-[(3S)-1-propanoylpyrrolidin-3-yl]-7a-propyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 124741498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).