(3S)-3-hydroxy-2-(methylamino)-1-pyrrolidin-1-ylbutan-1-one

C9H18N2O2 — CID 118719173

IUPAC(3S)-3-hydroxy-2-(methylamino)-1-pyrrolidin-1-ylbutan-1-one
SMILESCNC(C(=O)N1CCCC1)[C@H](C)O
InChIInChI=1S/C9H18N2O2/c1-7(12)8(10-2)9(13)11-5-3-4-6-11/h7-8,10,12H,3-6H2,1-2H3/t7-,8?/m0/s1
InChIKeyKGGWYWXAHSYOAT-JAMMHHFISA-N
MW186.26 g/mol
LogP-0.42
Rot. Bonds3

About (3S)-3-hydroxy-2-(methylamino)-1-pyrrolidin-1-ylbutan-1-one

(3S)-3-hydroxy-2-(methylamino)-1-pyrrolidin-1-ylbutan-1-one (PubChem CID 118719173) has the molecular formula C9H18N2O2 and a molecular weight of 186.26 g/mol. Its IUPAC name is (3S)-3-hydroxy-2-(methylamino)-1-pyrrolidin-1-ylbutan-1-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-2-(methylamino)-1-pyrrolidin-1-ylbutan-1-one
PubChem CID118719173
Molecular FormulaC9H18N2O2
Molecular Weight186.26 g/mol
Exact Mass186.14
IUPAC Name(3S)-3-hydroxy-2-(methylamino)-1-pyrrolidin-1-ylbutan-1-one
SMILESCNC(C(=O)N1CCCC1)[C@H](C)O
InChIInChI=1S/C9H18N2O2/c1-7(12)8(10-2)9(13)11-5-3-4-6-11/h7-8,10,12H,3-6H2,1-2H3/t7-,8?/m0/s1
InChIKeyKGGWYWXAHSYOAT-JAMMHHFISA-N
XLogP-0.42
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-2-(methylamino)-1-pyrrolidin-1-ylbutan-1-one?
The IUPAC name of (3S)-3-hydroxy-2-(methylamino)-1-pyrrolidin-1-ylbutan-1-one (CID 118719173) is (3S)-3-hydroxy-2-(methylamino)-1-pyrrolidin-1-ylbutan-1-one.
What is the SMILES notation for (3S)-3-hydroxy-2-(methylamino)-1-pyrrolidin-1-ylbutan-1-one?
The canonical SMILES for (3S)-3-hydroxy-2-(methylamino)-1-pyrrolidin-1-ylbutan-1-one is CNC(C(=O)N1CCCC1)[C@H](C)O.
What is the InChIKey of (3S)-3-hydroxy-2-(methylamino)-1-pyrrolidin-1-ylbutan-1-one?
The InChIKey is KGGWYWXAHSYOAT-JAMMHHFISA-N. The full InChI is InChI=1S/C9H18N2O2/c1-7(12)8(10-2)9(13)11-5-3-4-6-11/h7-8,10,12H,3-6H2,1-2H3/t7-,8?/m0/s1.
What are the key properties of (3S)-3-hydroxy-2-(methylamino)-1-pyrrolidin-1-ylbutan-1-one?
(3S)-3-hydroxy-2-(methylamino)-1-pyrrolidin-1-ylbutan-1-one has a molecular weight of 186.26 g/mol, XLogP of -0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-2-(methylamino)-1-pyrrolidin-1-ylbutan-1-one is sourced from PubChem (CID 118719173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).