(4R,5S)-4-butyl-4-methyl-3-methylidene-5-(4-nitrophenyl)oxolan-2-one

C16H19NO4 — CID 102071404

IUPAC(4R,5S)-4-butyl-4-methyl-3-methylidene-5-(4-nitrophenyl)oxolan-2-one
SMILESC=C1C(=O)O[C@@H](c2ccc([N+](=O)[O-])cc2)[C@]1(C)CCCC
InChIInChI=1S/C16H19NO4/c1-4-5-10-16(3)11(2)15(18)21-14(16)12-6-8-13(9-7-12)17(19)20/h6-9,14H,2,4-5,10H2,1,3H3/t14-,16+/m0/s1
InChIKeyNHKMLQNRZXMOHG-GOEBONIOSA-N
MW289.33 g/mol
LogP3.95
Rot. Bonds5

About (4R,5S)-4-butyl-4-methyl-3-methylidene-5-(4-nitrophenyl)oxolan-2-one

(4R,5S)-4-butyl-4-methyl-3-methylidene-5-(4-nitrophenyl)oxolan-2-one (PubChem CID 102071404) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (4R,5S)-4-butyl-4-methyl-3-methylidene-5-(4-nitrophenyl)oxolan-2-one.

Molecular Properties

Compound Name(4R,5S)-4-butyl-4-methyl-3-methylidene-5-(4-nitrophenyl)oxolan-2-one
PubChem CID102071404
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(4R,5S)-4-butyl-4-methyl-3-methylidene-5-(4-nitrophenyl)oxolan-2-one
SMILESC=C1C(=O)O[C@@H](c2ccc([N+](=O)[O-])cc2)[C@]1(C)CCCC
InChIInChI=1S/C16H19NO4/c1-4-5-10-16(3)11(2)15(18)21-14(16)12-6-8-13(9-7-12)17(19)20/h6-9,14H,2,4-5,10H2,1,3H3/t14-,16+/m0/s1
InChIKeyNHKMLQNRZXMOHG-GOEBONIOSA-N
XLogP3.95
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S,6R)-5,5-dimethyl-3-methylidene-6-(4-nitrophenyl)-4-(2-oxopropyl)oxan-2-one
CID 57327576
2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one
CID 81416538
2-(4-nitrophenyl)-1,3-benzodioxole
CID 53305093
2-butyl-5-[(2-hydroxy-5-nitrophenyl)methylidene]-2-methyl-1,3-dioxane-4,6-dione
CID 21215029
1-decyl-2-(4-nitrophenyl)cyclopropane-1-carboxamide
CID 57101716
ethyl (2R,4S,5R)-4-methyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 135069192
2-(4-nitrophenyl)-5,7-dipropyl-1,3-diazoniatricyclo[3.3.1.13,7]decan-6-one
CID 7112397
2,2,4-trimethyl-5-(4-nitrophenyl)-1,3-dioxolane
CID 131850091
(4S,5R)-4-methyl-5-(4-nitrophenyl)-1,3-oxazolidin-2-one
CID 13307960
3,3-dimethyl-2-(4-nitrophenyl)-4-propan-2-yloxetane
CID 139990623
2,2-dibutyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
CID 19982682
4-methylidene-2-(4-nitrophenyl)-6-propyloxane
CID 102507433

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-butyl-4-methyl-3-methylidene-5-(4-nitrophenyl)oxolan-2-one?
The IUPAC name of (4R,5S)-4-butyl-4-methyl-3-methylidene-5-(4-nitrophenyl)oxolan-2-one (CID 102071404) is (4R,5S)-4-butyl-4-methyl-3-methylidene-5-(4-nitrophenyl)oxolan-2-one.
What is the SMILES notation for (4R,5S)-4-butyl-4-methyl-3-methylidene-5-(4-nitrophenyl)oxolan-2-one?
The canonical SMILES for (4R,5S)-4-butyl-4-methyl-3-methylidene-5-(4-nitrophenyl)oxolan-2-one is C=C1C(=O)O[C@@H](c2ccc([N+](=O)[O-])cc2)[C@]1(C)CCCC.
What is the InChIKey of (4R,5S)-4-butyl-4-methyl-3-methylidene-5-(4-nitrophenyl)oxolan-2-one?
The InChIKey is NHKMLQNRZXMOHG-GOEBONIOSA-N. The full InChI is InChI=1S/C16H19NO4/c1-4-5-10-16(3)11(2)15(18)21-14(16)12-6-8-13(9-7-12)17(19)20/h6-9,14H,2,4-5,10H2,1,3H3/t14-,16+/m0/s1.
What are the key properties of (4R,5S)-4-butyl-4-methyl-3-methylidene-5-(4-nitrophenyl)oxolan-2-one?
(4R,5S)-4-butyl-4-methyl-3-methylidene-5-(4-nitrophenyl)oxolan-2-one has a molecular weight of 289.33 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-butyl-4-methyl-3-methylidene-5-(4-nitrophenyl)oxolan-2-one is sourced from PubChem (CID 102071404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).