1-[(2S,4S)-4-ethoxy-1-methylpyrrolidin-2-yl]ethanone

C9H17NO2 — CID 90142712

IUPAC1-[(2S,4S)-4-ethoxy-1-methylpyrrolidin-2-yl]ethanone
SMILESCCO[C@H]1C[C@@H](C(C)=O)N(C)C1
InChIInChI=1S/C9H17NO2/c1-4-12-8-5-9(7(2)11)10(3)6-8/h8-9H,4-6H2,1-3H3/t8-,9-/m0/s1
InChIKeyIFDSSPWLCFFHAY-IUCAKERBSA-N
MW171.24 g/mol
LogP0.68
Rot. Bonds3

About 1-[(2S,4S)-4-ethoxy-1-methylpyrrolidin-2-yl]ethanone

1-[(2S,4S)-4-ethoxy-1-methylpyrrolidin-2-yl]ethanone (PubChem CID 90142712) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 1-[(2S,4S)-4-ethoxy-1-methylpyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4S)-4-ethoxy-1-methylpyrrolidin-2-yl]ethanone
PubChem CID90142712
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name1-[(2S,4S)-4-ethoxy-1-methylpyrrolidin-2-yl]ethanone
SMILESCCO[C@H]1C[C@@H](C(C)=O)N(C)C1
InChIInChI=1S/C9H17NO2/c1-4-12-8-5-9(7(2)11)10(3)6-8/h8-9H,4-6H2,1-3H3/t8-,9-/m0/s1
InChIKeyIFDSSPWLCFFHAY-IUCAKERBSA-N
XLogP0.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-ethoxy-1-methylpyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[(2S,4S)-4-ethoxy-1-methylpyrrolidin-2-yl]ethanone (CID 90142712) is 1-[(2S,4S)-4-ethoxy-1-methylpyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,4S)-4-ethoxy-1-methylpyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[(2S,4S)-4-ethoxy-1-methylpyrrolidin-2-yl]ethanone is CCO[C@H]1C[C@@H](C(C)=O)N(C)C1.
What is the InChIKey of 1-[(2S,4S)-4-ethoxy-1-methylpyrrolidin-2-yl]ethanone?
The InChIKey is IFDSSPWLCFFHAY-IUCAKERBSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-12-8-5-9(7(2)11)10(3)6-8/h8-9H,4-6H2,1-3H3/t8-,9-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-ethoxy-1-methylpyrrolidin-2-yl]ethanone?
1-[(2S,4S)-4-ethoxy-1-methylpyrrolidin-2-yl]ethanone has a molecular weight of 171.24 g/mol, XLogP of 0.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-ethoxy-1-methylpyrrolidin-2-yl]ethanone is sourced from PubChem (CID 90142712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).