(3S,5S)-1-butan-2-yl-3-hydroxy-5-methylpyrrolidin-2-one

C9H17NO2 — CID 131972043

IUPAC(3S,5S)-1-butan-2-yl-3-hydroxy-5-methylpyrrolidin-2-one
SMILESCCC(C)N1C(=O)[C@@H](O)C[C@@H]1C
InChIInChI=1S/C9H17NO2/c1-4-6(2)10-7(3)5-8(11)9(10)12/h6-8,11H,4-5H2,1-3H3/t6?,7-,8-/m0/s1
InChIKeyXHNLDEGUVXKEDN-ALKRTJFJSA-N
MW171.24 g/mol
LogP0.77
Rot. Bonds2

About (3S,5S)-1-butan-2-yl-3-hydroxy-5-methylpyrrolidin-2-one

(3S,5S)-1-butan-2-yl-3-hydroxy-5-methylpyrrolidin-2-one (PubChem CID 131972043) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is (3S,5S)-1-butan-2-yl-3-hydroxy-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5S)-1-butan-2-yl-3-hydroxy-5-methylpyrrolidin-2-one
PubChem CID131972043
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name(3S,5S)-1-butan-2-yl-3-hydroxy-5-methylpyrrolidin-2-one
SMILESCCC(C)N1C(=O)[C@@H](O)C[C@@H]1C
InChIInChI=1S/C9H17NO2/c1-4-6(2)10-7(3)5-8(11)9(10)12/h6-8,11H,4-5H2,1-3H3/t6?,7-,8-/m0/s1
InChIKeyXHNLDEGUVXKEDN-ALKRTJFJSA-N
XLogP0.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-butan-2-yl-3-hydroxy-5-methylpyrrolidin-2-one?
The IUPAC name of (3S,5S)-1-butan-2-yl-3-hydroxy-5-methylpyrrolidin-2-one (CID 131972043) is (3S,5S)-1-butan-2-yl-3-hydroxy-5-methylpyrrolidin-2-one.
What is the SMILES notation for (3S,5S)-1-butan-2-yl-3-hydroxy-5-methylpyrrolidin-2-one?
The canonical SMILES for (3S,5S)-1-butan-2-yl-3-hydroxy-5-methylpyrrolidin-2-one is CCC(C)N1C(=O)[C@@H](O)C[C@@H]1C.
What is the InChIKey of (3S,5S)-1-butan-2-yl-3-hydroxy-5-methylpyrrolidin-2-one?
The InChIKey is XHNLDEGUVXKEDN-ALKRTJFJSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-6(2)10-7(3)5-8(11)9(10)12/h6-8,11H,4-5H2,1-3H3/t6?,7-,8-/m0/s1.
What are the key properties of (3S,5S)-1-butan-2-yl-3-hydroxy-5-methylpyrrolidin-2-one?
(3S,5S)-1-butan-2-yl-3-hydroxy-5-methylpyrrolidin-2-one has a molecular weight of 171.24 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-butan-2-yl-3-hydroxy-5-methylpyrrolidin-2-one is sourced from PubChem (CID 131972043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).