(4S,5R)-1-butyl-4-nitro-5-propan-2-ylpyrrolidin-2-one

C11H20N2O3 — CID 102297823

IUPAC(4S,5R)-1-butyl-4-nitro-5-propan-2-ylpyrrolidin-2-one
SMILESCCCCN1C(=O)C[C@H]([N+](=O)[O-])[C@H]1C(C)C
InChIInChI=1S/C11H20N2O3/c1-4-5-6-12-10(14)7-9(13(15)16)11(12)8(2)3/h8-9,11H,4-7H2,1-3H3/t9-,11+/m0/s1
InChIKeyMZTQNTLBZDYQGK-GXSJLCMTSA-N
MW228.29 g/mol
LogP1.69
Rot. Bonds5

About (4S,5R)-1-butyl-4-nitro-5-propan-2-ylpyrrolidin-2-one

(4S,5R)-1-butyl-4-nitro-5-propan-2-ylpyrrolidin-2-one (PubChem CID 102297823) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is (4S,5R)-1-butyl-4-nitro-5-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-1-butyl-4-nitro-5-propan-2-ylpyrrolidin-2-one
PubChem CID102297823
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name(4S,5R)-1-butyl-4-nitro-5-propan-2-ylpyrrolidin-2-one
SMILESCCCCN1C(=O)C[C@H]([N+](=O)[O-])[C@H]1C(C)C
InChIInChI=1S/C11H20N2O3/c1-4-5-6-12-10(14)7-9(13(15)16)11(12)8(2)3/h8-9,11H,4-7H2,1-3H3/t9-,11+/m0/s1
InChIKeyMZTQNTLBZDYQGK-GXSJLCMTSA-N
XLogP1.69
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (4S,5R)-1-butyl-4-nitro-5-propan-2-ylpyrrolidin-2-one?
The IUPAC name of (4S,5R)-1-butyl-4-nitro-5-propan-2-ylpyrrolidin-2-one (CID 102297823) is (4S,5R)-1-butyl-4-nitro-5-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-1-butyl-4-nitro-5-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for (4S,5R)-1-butyl-4-nitro-5-propan-2-ylpyrrolidin-2-one is CCCCN1C(=O)C[C@H]([N+](=O)[O-])[C@H]1C(C)C.
What is the InChIKey of (4S,5R)-1-butyl-4-nitro-5-propan-2-ylpyrrolidin-2-one?
The InChIKey is MZTQNTLBZDYQGK-GXSJLCMTSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-4-5-6-12-10(14)7-9(13(15)16)11(12)8(2)3/h8-9,11H,4-7H2,1-3H3/t9-,11+/m0/s1.
What are the key properties of (4S,5R)-1-butyl-4-nitro-5-propan-2-ylpyrrolidin-2-one?
(4S,5R)-1-butyl-4-nitro-5-propan-2-ylpyrrolidin-2-one has a molecular weight of 228.29 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1-butyl-4-nitro-5-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 102297823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).