1-(3-propan-2-ylpyrrolidin-3-yl)-2-propoxyethanone

C12H23NO2 — CID 106982213

IUPAC1-(3-propan-2-ylpyrrolidin-3-yl)-2-propoxyethanone
SMILESCCCOCC(=O)C1(C(C)C)CCNC1
InChIInChI=1S/C12H23NO2/c1-4-7-15-8-11(14)12(10(2)3)5-6-13-9-12/h10,13H,4-9H2,1-3H3
InChIKeyNZYYOEYFHHBPJC-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.62
Rot. Bonds6

About 1-(3-propan-2-ylpyrrolidin-3-yl)-2-propoxyethanone

1-(3-propan-2-ylpyrrolidin-3-yl)-2-propoxyethanone (PubChem CID 106982213) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 1-(3-propan-2-ylpyrrolidin-3-yl)-2-propoxyethanone.

Molecular Properties

Compound Name1-(3-propan-2-ylpyrrolidin-3-yl)-2-propoxyethanone
PubChem CID106982213
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name1-(3-propan-2-ylpyrrolidin-3-yl)-2-propoxyethanone
SMILESCCCOCC(=O)C1(C(C)C)CCNC1
InChIInChI=1S/C12H23NO2/c1-4-7-15-8-11(14)12(10(2)3)5-6-13-9-12/h10,13H,4-9H2,1-3H3
InChIKeyNZYYOEYFHHBPJC-UHFFFAOYSA-N
XLogP1.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.62
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-(3-propan-2-ylpyrrolidin-3-yl)-2-propoxyethanone?
The IUPAC name of 1-(3-propan-2-ylpyrrolidin-3-yl)-2-propoxyethanone (CID 106982213) is 1-(3-propan-2-ylpyrrolidin-3-yl)-2-propoxyethanone.
What is the SMILES notation for 1-(3-propan-2-ylpyrrolidin-3-yl)-2-propoxyethanone?
The canonical SMILES for 1-(3-propan-2-ylpyrrolidin-3-yl)-2-propoxyethanone is CCCOCC(=O)C1(C(C)C)CCNC1.
What is the InChIKey of 1-(3-propan-2-ylpyrrolidin-3-yl)-2-propoxyethanone?
The InChIKey is NZYYOEYFHHBPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-4-7-15-8-11(14)12(10(2)3)5-6-13-9-12/h10,13H,4-9H2,1-3H3.
What are the key properties of 1-(3-propan-2-ylpyrrolidin-3-yl)-2-propoxyethanone?
1-(3-propan-2-ylpyrrolidin-3-yl)-2-propoxyethanone has a molecular weight of 213.32 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-ylpyrrolidin-3-yl)-2-propoxyethanone is sourced from PubChem (CID 106982213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).