(3S,4S)-4-hydroxy-3-methyl-4-(4-nitrophenyl)butan-2-one

C11H13NO4 — CID 101240707

IUPAC(3S,4S)-4-hydroxy-3-methyl-4-(4-nitrophenyl)butan-2-one
SMILESCC(=O)[C@@H](C)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO4/c1-7(8(2)13)11(14)9-3-5-10(6-4-9)12(15)16/h3-7,11,14H,1-2H3/t7-,11+/m1/s1
InChIKeySHQWHOLGKWLWAN-HQJQHLMTSA-N
MW223.23 g/mol
LogP1.85
Rot. Bonds4

About (3S,4S)-4-hydroxy-3-methyl-4-(4-nitrophenyl)butan-2-one

(3S,4S)-4-hydroxy-3-methyl-4-(4-nitrophenyl)butan-2-one (PubChem CID 101240707) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is (3S,4S)-4-hydroxy-3-methyl-4-(4-nitrophenyl)butan-2-one.

Molecular Properties

Compound Name(3S,4S)-4-hydroxy-3-methyl-4-(4-nitrophenyl)butan-2-one
PubChem CID101240707
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name(3S,4S)-4-hydroxy-3-methyl-4-(4-nitrophenyl)butan-2-one
SMILESCC(=O)[C@@H](C)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO4/c1-7(8(2)13)11(14)9-3-5-10(6-4-9)12(15)16/h3-7,11,14H,1-2H3/t7-,11+/m1/s1
InChIKeySHQWHOLGKWLWAN-HQJQHLMTSA-N
XLogP1.85
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

(1S,2R)-1-hydroxy-2-methyl-1-(4-nitrophenyl)pentan-3-one
CID 102413236
(3R,4S)-3-(bromomethyl)-4-hydroxy-4-(4-nitrophenyl)butan-2-one
CID 23244226
(E,4R,5R)-5-hydroxy-4-methyl-1,5-bis(4-nitrophenyl)pent-1-en-3-one
CID 101426539
(2S,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanal
CID 11858496
1-chloro-1-(4-nitrophenyl)propan-2-one
CID 13381943
2,3-dihydroxy-3-(4-nitrophenyl)propanamide
CID 171868264
bis(4-nitrophenyl)methanol
CID 12768612
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide
CID 4335
2-nitro-1-(4-nitrophenyl)propane-1,3-diol
CID 13468905
1-amino-1-(4-nitrophenyl)propan-2-ol
CID 55268505
3-(4-aminophenyl)-4-(4-nitrophenyl)hexane-2,5-dione
CID 91547791
3-(4-nitrophenyl)pent-4-en-2-one
CID 70533360

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-hydroxy-3-methyl-4-(4-nitrophenyl)butan-2-one?
The IUPAC name of (3S,4S)-4-hydroxy-3-methyl-4-(4-nitrophenyl)butan-2-one (CID 101240707) is (3S,4S)-4-hydroxy-3-methyl-4-(4-nitrophenyl)butan-2-one.
What is the SMILES notation for (3S,4S)-4-hydroxy-3-methyl-4-(4-nitrophenyl)butan-2-one?
The canonical SMILES for (3S,4S)-4-hydroxy-3-methyl-4-(4-nitrophenyl)butan-2-one is CC(=O)[C@@H](C)[C@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3S,4S)-4-hydroxy-3-methyl-4-(4-nitrophenyl)butan-2-one?
The InChIKey is SHQWHOLGKWLWAN-HQJQHLMTSA-N. The full InChI is InChI=1S/C11H13NO4/c1-7(8(2)13)11(14)9-3-5-10(6-4-9)12(15)16/h3-7,11,14H,1-2H3/t7-,11+/m1/s1.
What are the key properties of (3S,4S)-4-hydroxy-3-methyl-4-(4-nitrophenyl)butan-2-one?
(3S,4S)-4-hydroxy-3-methyl-4-(4-nitrophenyl)butan-2-one has a molecular weight of 223.23 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-hydroxy-3-methyl-4-(4-nitrophenyl)butan-2-one is sourced from PubChem (CID 101240707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).