(3S,4S,5R)-1-butyl-4-nitro-3,5-di(propan-2-yl)pyrrolidin-2-one

C14H26N2O3 — CID 56934271

IUPAC(3S,4S,5R)-1-butyl-4-nitro-3,5-di(propan-2-yl)pyrrolidin-2-one
SMILESCCCCN1C(=O)[C@@H](C(C)C)[C@H]([N+](=O)[O-])[C@H]1C(C)C
InChIInChI=1S/C14H26N2O3/c1-6-7-8-15-12(10(4)5)13(16(18)19)11(9(2)3)14(15)17/h9-13H,6-8H2,1-5H3/t11-,12+,13-/m0/s1
InChIKeyRQNWVWYCMVOFLV-XQQFMLRXSA-N
MW270.37 g/mol
LogP2.57
Rot. Bonds6

About (3S,4S,5R)-1-butyl-4-nitro-3,5-di(propan-2-yl)pyrrolidin-2-one

(3S,4S,5R)-1-butyl-4-nitro-3,5-di(propan-2-yl)pyrrolidin-2-one (PubChem CID 56934271) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is (3S,4S,5R)-1-butyl-4-nitro-3,5-di(propan-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4S,5R)-1-butyl-4-nitro-3,5-di(propan-2-yl)pyrrolidin-2-one
PubChem CID56934271
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name(3S,4S,5R)-1-butyl-4-nitro-3,5-di(propan-2-yl)pyrrolidin-2-one
SMILESCCCCN1C(=O)[C@@H](C(C)C)[C@H]([N+](=O)[O-])[C@H]1C(C)C
InChIInChI=1S/C14H26N2O3/c1-6-7-8-15-12(10(4)5)13(16(18)19)11(9(2)3)14(15)17/h9-13H,6-8H2,1-5H3/t11-,12+,13-/m0/s1
InChIKeyRQNWVWYCMVOFLV-XQQFMLRXSA-N
XLogP2.57
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.57
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 (3S,4S,5R)-1-butyl-4-nitro-3,5-di(propan-2-yl)pyrrolidin-2-one?
The IUPAC name of (3S,4S,5R)-1-butyl-4-nitro-3,5-di(propan-2-yl)pyrrolidin-2-one (CID 56934271) is (3S,4S,5R)-1-butyl-4-nitro-3,5-di(propan-2-yl)pyrrolidin-2-one.
What is the SMILES notation for (3S,4S,5R)-1-butyl-4-nitro-3,5-di(propan-2-yl)pyrrolidin-2-one?
The canonical SMILES for (3S,4S,5R)-1-butyl-4-nitro-3,5-di(propan-2-yl)pyrrolidin-2-one is CCCCN1C(=O)[C@@H](C(C)C)[C@H]([N+](=O)[O-])[C@H]1C(C)C.
What is the InChIKey of (3S,4S,5R)-1-butyl-4-nitro-3,5-di(propan-2-yl)pyrrolidin-2-one?
The InChIKey is RQNWVWYCMVOFLV-XQQFMLRXSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-6-7-8-15-12(10(4)5)13(16(18)19)11(9(2)3)14(15)17/h9-13H,6-8H2,1-5H3/t11-,12+,13-/m0/s1.
What are the key properties of (3S,4S,5R)-1-butyl-4-nitro-3,5-di(propan-2-yl)pyrrolidin-2-one?
(3S,4S,5R)-1-butyl-4-nitro-3,5-di(propan-2-yl)pyrrolidin-2-one has a molecular weight of 270.37 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-1-butyl-4-nitro-3,5-di(propan-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 56934271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).