1-[(2S)-1-methylpyrrolidin-2-yl]ethanone

C7H13NO — CID 54471019

IUPAC1-[(2S)-1-methylpyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1CCCN1C
InChIInChI=1S/C7H13NO/c1-6(9)7-4-3-5-8(7)2/h7H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyXIJAMIYSOKUWSX-ZETCQYMHSA-N
MW127.19 g/mol
LogP0.67
Rot. Bonds1

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

1-[(2S)-1-methylpyrrolidin-2-yl]ethanone (PubChem CID 54471019) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 1-[(2S)-1-methylpyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-1-methylpyrrolidin-2-yl]ethanone
PubChem CID54471019
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name1-[(2S)-1-methylpyrrolidin-2-yl]ethanone
SMILESCC(=O)[C@@H]1CCCN1C
InChIInChI=1S/C7H13NO/c1-6(9)7-4-3-5-8(7)2/h7H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyXIJAMIYSOKUWSX-ZETCQYMHSA-N
XLogP0.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-methylpyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[(2S)-1-methylpyrrolidin-2-yl]ethanone (CID 54471019) is 1-[(2S)-1-methylpyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[(2S)-1-methylpyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[(2S)-1-methylpyrrolidin-2-yl]ethanone is CC(=O)[C@@H]1CCCN1C.
What is the InChIKey of 1-[(2S)-1-methylpyrrolidin-2-yl]ethanone?
The InChIKey is XIJAMIYSOKUWSX-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H13NO/c1-6(9)7-4-3-5-8(7)2/h7H,3-5H2,1-2H3/t7-/m0/s1.
What are the key properties of 1-[(2S)-1-methylpyrrolidin-2-yl]ethanone?
1-[(2S)-1-methylpyrrolidin-2-yl]ethanone has a molecular weight of 127.19 g/mol, XLogP of 0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-methylpyrrolidin-2-yl]ethanone is sourced from PubChem (CID 54471019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).