(3S)-4-hydroxy-3-[2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]butan-2-one

C12H23NO4 — CID 54472998

IUPAC(3S)-4-hydroxy-3-[2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]butan-2-one
SMILESCOCCOCC1CCCN1[C@@H](CO)C(C)=O
InChIInChI=1S/C12H23NO4/c1-10(15)12(8-14)13-5-3-4-11(13)9-17-7-6-16-2/h11-12,14H,3-9H2,1-2H3/t11?,12-/m0/s1
InChIKeyXJPNHEMZGVOPJN-KIYNQFGBSA-N
MW245.32 g/mol
LogP0.06
Rot. Bonds8

About (3S)-4-hydroxy-3-[2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]butan-2-one

(3S)-4-hydroxy-3-[2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]butan-2-one (PubChem CID 54472998) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is (3S)-4-hydroxy-3-[2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]butan-2-one.

Molecular Properties

Compound Name(3S)-4-hydroxy-3-[2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]butan-2-one
PubChem CID54472998
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name(3S)-4-hydroxy-3-[2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]butan-2-one
SMILESCOCCOCC1CCCN1[C@@H](CO)C(C)=O
InChIInChI=1S/C12H23NO4/c1-10(15)12(8-14)13-5-3-4-11(13)9-17-7-6-16-2/h11-12,14H,3-9H2,1-2H3/t11?,12-/m0/s1
InChIKeyXJPNHEMZGVOPJN-KIYNQFGBSA-N
XLogP0.06
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-hydroxy-3-[2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]butan-2-one?
The IUPAC name of (3S)-4-hydroxy-3-[2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]butan-2-one (CID 54472998) is (3S)-4-hydroxy-3-[2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]butan-2-one.
What is the SMILES notation for (3S)-4-hydroxy-3-[2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]butan-2-one?
The canonical SMILES for (3S)-4-hydroxy-3-[2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]butan-2-one is COCCOCC1CCCN1[C@@H](CO)C(C)=O.
What is the InChIKey of (3S)-4-hydroxy-3-[2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]butan-2-one?
The InChIKey is XJPNHEMZGVOPJN-KIYNQFGBSA-N. The full InChI is InChI=1S/C12H23NO4/c1-10(15)12(8-14)13-5-3-4-11(13)9-17-7-6-16-2/h11-12,14H,3-9H2,1-2H3/t11?,12-/m0/s1.
What are the key properties of (3S)-4-hydroxy-3-[2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]butan-2-one?
(3S)-4-hydroxy-3-[2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]butan-2-one has a molecular weight of 245.32 g/mol, XLogP of 0.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-hydroxy-3-[2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]butan-2-one is sourced from PubChem (CID 54472998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).