1-[(2S)-1-methylpyrrolidin-2-yl]butan-1-one

C9H17NO — CID 89049382

IUPAC1-[(2S)-1-methylpyrrolidin-2-yl]butan-1-one
SMILESCCCC(=O)[C@@H]1CCCN1C
InChIInChI=1S/C9H17NO/c1-3-5-9(11)8-6-4-7-10(8)2/h8H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyKSMOVDWQHLVCBR-QMMMGPOBSA-N
MW155.24 g/mol
LogP1.45
Rot. Bonds3

About 1-[(2S)-1-methylpyrrolidin-2-yl]butan-1-one

1-[(2S)-1-methylpyrrolidin-2-yl]butan-1-one (PubChem CID 89049382) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 1-[(2S)-1-methylpyrrolidin-2-yl]butan-1-one.

Molecular Properties

Compound Name1-[(2S)-1-methylpyrrolidin-2-yl]butan-1-one
PubChem CID89049382
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name1-[(2S)-1-methylpyrrolidin-2-yl]butan-1-one
SMILESCCCC(=O)[C@@H]1CCCN1C
InChIInChI=1S/C9H17NO/c1-3-5-9(11)8-6-4-7-10(8)2/h8H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyKSMOVDWQHLVCBR-QMMMGPOBSA-N
XLogP1.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.45
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]butan-1-one?
The IUPAC name of 1-[(2S)-1-methylpyrrolidin-2-yl]butan-1-one (CID 89049382) is 1-[(2S)-1-methylpyrrolidin-2-yl]butan-1-one.
What is the SMILES notation for 1-[(2S)-1-methylpyrrolidin-2-yl]butan-1-one?
The canonical SMILES for 1-[(2S)-1-methylpyrrolidin-2-yl]butan-1-one is CCCC(=O)[C@@H]1CCCN1C.
What is the InChIKey of 1-[(2S)-1-methylpyrrolidin-2-yl]butan-1-one?
The InChIKey is KSMOVDWQHLVCBR-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17NO/c1-3-5-9(11)8-6-4-7-10(8)2/h8H,3-7H2,1-2H3/t8-/m0/s1.
What are the key properties of 1-[(2S)-1-methylpyrrolidin-2-yl]butan-1-one?
1-[(2S)-1-methylpyrrolidin-2-yl]butan-1-one has a molecular weight of 155.24 g/mol, XLogP of 1.45, 3 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]butan-1-one is sourced from PubChem (CID 89049382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).