(2S)-2-methyl-3-[(3R,5R)-5-methyl-2-oxopyrrolidin-3-yl]propanal

C9H15NO2 — CID 175610759

IUPAC(2S)-2-methyl-3-[(3R,5R)-5-methyl-2-oxopyrrolidin-3-yl]propanal
SMILESC[C@H](C=O)C[C@@H]1C[C@@H](C)NC1=O
InChIInChI=1S/C9H15NO2/c1-6(5-11)3-8-4-7(2)10-9(8)12/h5-8H,3-4H2,1-2H3,(H,10,12)/t6-,7+,8+/m0/s1
InChIKeyOHCJQKOUJNKVMX-XLPZGREQSA-N
MW169.22 g/mol
LogP0.74
Rot. Bonds3

About (2S)-2-methyl-3-[(3R,5R)-5-methyl-2-oxopyrrolidin-3-yl]propanal

(2S)-2-methyl-3-[(3R,5R)-5-methyl-2-oxopyrrolidin-3-yl]propanal (PubChem CID 175610759) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (2S)-2-methyl-3-[(3R,5R)-5-methyl-2-oxopyrrolidin-3-yl]propanal.

Molecular Properties

Compound Name(2S)-2-methyl-3-[(3R,5R)-5-methyl-2-oxopyrrolidin-3-yl]propanal
PubChem CID175610759
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(2S)-2-methyl-3-[(3R,5R)-5-methyl-2-oxopyrrolidin-3-yl]propanal
SMILESC[C@H](C=O)C[C@@H]1C[C@@H](C)NC1=O
InChIInChI=1S/C9H15NO2/c1-6(5-11)3-8-4-7(2)10-9(8)12/h5-8H,3-4H2,1-2H3,(H,10,12)/t6-,7+,8+/m0/s1
InChIKeyOHCJQKOUJNKVMX-XLPZGREQSA-N
XLogP0.74
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-[(3R,5R)-5-methyl-2-oxopyrrolidin-3-yl]propanal?
The IUPAC name of (2S)-2-methyl-3-[(3R,5R)-5-methyl-2-oxopyrrolidin-3-yl]propanal (CID 175610759) is (2S)-2-methyl-3-[(3R,5R)-5-methyl-2-oxopyrrolidin-3-yl]propanal.
What is the SMILES notation for (2S)-2-methyl-3-[(3R,5R)-5-methyl-2-oxopyrrolidin-3-yl]propanal?
The canonical SMILES for (2S)-2-methyl-3-[(3R,5R)-5-methyl-2-oxopyrrolidin-3-yl]propanal is C[C@H](C=O)C[C@@H]1C[C@@H](C)NC1=O.
What is the InChIKey of (2S)-2-methyl-3-[(3R,5R)-5-methyl-2-oxopyrrolidin-3-yl]propanal?
The InChIKey is OHCJQKOUJNKVMX-XLPZGREQSA-N. The full InChI is InChI=1S/C9H15NO2/c1-6(5-11)3-8-4-7(2)10-9(8)12/h5-8H,3-4H2,1-2H3,(H,10,12)/t6-,7+,8+/m0/s1.
What are the key properties of (2S)-2-methyl-3-[(3R,5R)-5-methyl-2-oxopyrrolidin-3-yl]propanal?
(2S)-2-methyl-3-[(3R,5R)-5-methyl-2-oxopyrrolidin-3-yl]propanal has a molecular weight of 169.22 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-[(3R,5R)-5-methyl-2-oxopyrrolidin-3-yl]propanal is sourced from PubChem (CID 175610759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).