(4R,5S)-4-nitro-1,5-di(propan-2-yl)pyrrolidin-2-one

C10H18N2O3 — CID 134964675

IUPAC(4R,5S)-4-nitro-1,5-di(propan-2-yl)pyrrolidin-2-one
SMILESCC(C)[C@H]1[C@H]([N+](=O)[O-])CC(=O)N1C(C)C
InChIInChI=1S/C10H18N2O3/c1-6(2)10-8(12(14)15)5-9(13)11(10)7(3)4/h6-8,10H,5H2,1-4H3/t8-,10+/m1/s1
InChIKeyBAPPVWVVTSSIFZ-SCZZXKLOSA-N
MW214.26 g/mol
LogP1.30
Rot. Bonds3

About (4R,5S)-4-nitro-1,5-di(propan-2-yl)pyrrolidin-2-one

(4R,5S)-4-nitro-1,5-di(propan-2-yl)pyrrolidin-2-one (PubChem CID 134964675) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is (4R,5S)-4-nitro-1,5-di(propan-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-4-nitro-1,5-di(propan-2-yl)pyrrolidin-2-one
PubChem CID134964675
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Name(4R,5S)-4-nitro-1,5-di(propan-2-yl)pyrrolidin-2-one
SMILESCC(C)[C@H]1[C@H]([N+](=O)[O-])CC(=O)N1C(C)C
InChIInChI=1S/C10H18N2O3/c1-6(2)10-8(12(14)15)5-9(13)11(10)7(3)4/h6-8,10H,5H2,1-4H3/t8-,10+/m1/s1
InChIKeyBAPPVWVVTSSIFZ-SCZZXKLOSA-N
XLogP1.30
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.30
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)-4-nitro-1,5-di(propan-2-yl)pyrrolidin-2-one?
The IUPAC name of (4R,5S)-4-nitro-1,5-di(propan-2-yl)pyrrolidin-2-one (CID 134964675) is (4R,5S)-4-nitro-1,5-di(propan-2-yl)pyrrolidin-2-one.
What is the SMILES notation for (4R,5S)-4-nitro-1,5-di(propan-2-yl)pyrrolidin-2-one?
The canonical SMILES for (4R,5S)-4-nitro-1,5-di(propan-2-yl)pyrrolidin-2-one is CC(C)[C@H]1[C@H]([N+](=O)[O-])CC(=O)N1C(C)C.
What is the InChIKey of (4R,5S)-4-nitro-1,5-di(propan-2-yl)pyrrolidin-2-one?
The InChIKey is BAPPVWVVTSSIFZ-SCZZXKLOSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-6(2)10-8(12(14)15)5-9(13)11(10)7(3)4/h6-8,10H,5H2,1-4H3/t8-,10+/m1/s1.
What are the key properties of (4R,5S)-4-nitro-1,5-di(propan-2-yl)pyrrolidin-2-one?
(4R,5S)-4-nitro-1,5-di(propan-2-yl)pyrrolidin-2-one has a molecular weight of 214.26 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-nitro-1,5-di(propan-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 134964675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).