1-[(3S)-3-(1H-imidazol-2-yl)pyrrolidin-1-yl]-2-pentoxyethanone

C14H23N3O2 — CID 164643225

IUPAC1-[(3S)-3-(1H-imidazol-2-yl)pyrrolidin-1-yl]-2-pentoxyethanone
SMILESCCCCCOCC(=O)N1CC[C@H](c2ncc[nH]2)C1
InChIInChI=1S/C14H23N3O2/c1-2-3-4-9-19-11-13(18)17-8-5-12(10-17)14-15-6-7-16-14/h6-7,12H,2-5,8-11H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyZVXSOMPUQOJMIS-LBPRGKRZSA-N
MW265.36 g/mol
LogP1.93
Rot. Bonds7

About 1-[(3S)-3-(1H-imidazol-2-yl)pyrrolidin-1-yl]-2-pentoxyethanone

1-[(3S)-3-(1H-imidazol-2-yl)pyrrolidin-1-yl]-2-pentoxyethanone (PubChem CID 164643225) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 1-[(3S)-3-(1H-imidazol-2-yl)pyrrolidin-1-yl]-2-pentoxyethanone.

Molecular Properties

Compound Name1-[(3S)-3-(1H-imidazol-2-yl)pyrrolidin-1-yl]-2-pentoxyethanone
PubChem CID164643225
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name1-[(3S)-3-(1H-imidazol-2-yl)pyrrolidin-1-yl]-2-pentoxyethanone
SMILESCCCCCOCC(=O)N1CC[C@H](c2ncc[nH]2)C1
InChIInChI=1S/C14H23N3O2/c1-2-3-4-9-19-11-13(18)17-8-5-12(10-17)14-15-6-7-16-14/h6-7,12H,2-5,8-11H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyZVXSOMPUQOJMIS-LBPRGKRZSA-N
XLogP1.93
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(1H-imidazol-2-yl)pyrrolidin-1-yl]-2-pentoxyethanone?
The IUPAC name of 1-[(3S)-3-(1H-imidazol-2-yl)pyrrolidin-1-yl]-2-pentoxyethanone (CID 164643225) is 1-[(3S)-3-(1H-imidazol-2-yl)pyrrolidin-1-yl]-2-pentoxyethanone.
What is the SMILES notation for 1-[(3S)-3-(1H-imidazol-2-yl)pyrrolidin-1-yl]-2-pentoxyethanone?
The canonical SMILES for 1-[(3S)-3-(1H-imidazol-2-yl)pyrrolidin-1-yl]-2-pentoxyethanone is CCCCCOCC(=O)N1CC[C@H](c2ncc[nH]2)C1.
What is the InChIKey of 1-[(3S)-3-(1H-imidazol-2-yl)pyrrolidin-1-yl]-2-pentoxyethanone?
The InChIKey is ZVXSOMPUQOJMIS-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-2-3-4-9-19-11-13(18)17-8-5-12(10-17)14-15-6-7-16-14/h6-7,12H,2-5,8-11H2,1H3,(H,15,16)/t12-/m0/s1.
What are the key properties of 1-[(3S)-3-(1H-imidazol-2-yl)pyrrolidin-1-yl]-2-pentoxyethanone?
1-[(3S)-3-(1H-imidazol-2-yl)pyrrolidin-1-yl]-2-pentoxyethanone has a molecular weight of 265.36 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(1H-imidazol-2-yl)pyrrolidin-1-yl]-2-pentoxyethanone is sourced from PubChem (CID 164643225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).