2-[(2S)-1-[(2R)-1-nitropentan-2-yl]-5-oxopyrrolidin-2-yl]acetaldehyde

C11H18N2O4 — CID 101445596

IUPAC2-[(2S)-1-[(2R)-1-nitropentan-2-yl]-5-oxopyrrolidin-2-yl]acetaldehyde
SMILESCCC[C@H](C[N+](=O)[O-])N1C(=O)CC[C@H]1CC=O
InChIInChI=1S/C11H18N2O4/c1-2-3-10(8-12(16)17)13-9(6-7-14)4-5-11(13)15/h7,9-10H,2-6,8H2,1H3/t9-,10+/m0/s1
InChIKeyVQSYGYYIGVYWDT-VHSXEESVSA-N
MW242.27 g/mol
LogP1.01
Rot. Bonds7

About 2-[(2S)-1-[(2R)-1-nitropentan-2-yl]-5-oxopyrrolidin-2-yl]acetaldehyde

2-[(2S)-1-[(2R)-1-nitropentan-2-yl]-5-oxopyrrolidin-2-yl]acetaldehyde (PubChem CID 101445596) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is 2-[(2S)-1-[(2R)-1-nitropentan-2-yl]-5-oxopyrrolidin-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2S)-1-[(2R)-1-nitropentan-2-yl]-5-oxopyrrolidin-2-yl]acetaldehyde
PubChem CID101445596
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name2-[(2S)-1-[(2R)-1-nitropentan-2-yl]-5-oxopyrrolidin-2-yl]acetaldehyde
SMILESCCC[C@H](C[N+](=O)[O-])N1C(=O)CC[C@H]1CC=O
InChIInChI=1S/C11H18N2O4/c1-2-3-10(8-12(16)17)13-9(6-7-14)4-5-11(13)15/h7,9-10H,2-6,8H2,1H3/t9-,10+/m0/s1
InChIKeyVQSYGYYIGVYWDT-VHSXEESVSA-N
XLogP1.01
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(2R)-1-nitropentan-2-yl]-5-oxopyrrolidin-2-yl]acetaldehyde?
The IUPAC name of 2-[(2S)-1-[(2R)-1-nitropentan-2-yl]-5-oxopyrrolidin-2-yl]acetaldehyde (CID 101445596) is 2-[(2S)-1-[(2R)-1-nitropentan-2-yl]-5-oxopyrrolidin-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(2S)-1-[(2R)-1-nitropentan-2-yl]-5-oxopyrrolidin-2-yl]acetaldehyde?
The canonical SMILES for 2-[(2S)-1-[(2R)-1-nitropentan-2-yl]-5-oxopyrrolidin-2-yl]acetaldehyde is CCC[C@H](C[N+](=O)[O-])N1C(=O)CC[C@H]1CC=O.
What is the InChIKey of 2-[(2S)-1-[(2R)-1-nitropentan-2-yl]-5-oxopyrrolidin-2-yl]acetaldehyde?
The InChIKey is VQSYGYYIGVYWDT-VHSXEESVSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-2-3-10(8-12(16)17)13-9(6-7-14)4-5-11(13)15/h7,9-10H,2-6,8H2,1H3/t9-,10+/m0/s1.
What are the key properties of 2-[(2S)-1-[(2R)-1-nitropentan-2-yl]-5-oxopyrrolidin-2-yl]acetaldehyde?
2-[(2S)-1-[(2R)-1-nitropentan-2-yl]-5-oxopyrrolidin-2-yl]acetaldehyde has a molecular weight of 242.27 g/mol, XLogP of 1.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(2R)-1-nitropentan-2-yl]-5-oxopyrrolidin-2-yl]acetaldehyde is sourced from PubChem (CID 101445596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).