(4R,5S)-1,5-dibutyl-4-nitropyrrolidin-2-one

C12H22N2O3 — CID 134964701

IUPAC(4R,5S)-1,5-dibutyl-4-nitropyrrolidin-2-one
SMILESCCCC[C@H]1[C@H]([N+](=O)[O-])CC(=O)N1CCCC
InChIInChI=1S/C12H22N2O3/c1-3-5-7-10-11(14(16)17)9-12(15)13(10)8-6-4-2/h10-11H,3-9H2,1-2H3/t10-,11+/m0/s1
InChIKeyYJDISMOBQPEROJ-WDEREUQCSA-N
MW242.32 g/mol
LogP2.22
Rot. Bonds7

About (4R,5S)-1,5-dibutyl-4-nitropyrrolidin-2-one

(4R,5S)-1,5-dibutyl-4-nitropyrrolidin-2-one (PubChem CID 134964701) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is (4R,5S)-1,5-dibutyl-4-nitropyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-1,5-dibutyl-4-nitropyrrolidin-2-one
PubChem CID134964701
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name(4R,5S)-1,5-dibutyl-4-nitropyrrolidin-2-one
SMILESCCCC[C@H]1[C@H]([N+](=O)[O-])CC(=O)N1CCCC
InChIInChI=1S/C12H22N2O3/c1-3-5-7-10-11(14(16)17)9-12(15)13(10)8-6-4-2/h10-11H,3-9H2,1-2H3/t10-,11+/m0/s1
InChIKeyYJDISMOBQPEROJ-WDEREUQCSA-N
XLogP2.22
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.22
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 (4R,5S)-1,5-dibutyl-4-nitropyrrolidin-2-one?
The IUPAC name of (4R,5S)-1,5-dibutyl-4-nitropyrrolidin-2-one (CID 134964701) is (4R,5S)-1,5-dibutyl-4-nitropyrrolidin-2-one.
What is the SMILES notation for (4R,5S)-1,5-dibutyl-4-nitropyrrolidin-2-one?
The canonical SMILES for (4R,5S)-1,5-dibutyl-4-nitropyrrolidin-2-one is CCCC[C@H]1[C@H]([N+](=O)[O-])CC(=O)N1CCCC.
What is the InChIKey of (4R,5S)-1,5-dibutyl-4-nitropyrrolidin-2-one?
The InChIKey is YJDISMOBQPEROJ-WDEREUQCSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-3-5-7-10-11(14(16)17)9-12(15)13(10)8-6-4-2/h10-11H,3-9H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of (4R,5S)-1,5-dibutyl-4-nitropyrrolidin-2-one?
(4R,5S)-1,5-dibutyl-4-nitropyrrolidin-2-one has a molecular weight of 242.32 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-1,5-dibutyl-4-nitropyrrolidin-2-one is sourced from PubChem (CID 134964701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).