(2S)-3-methyl-2-(4-nitrophenyl)butanoate

C11H12NO4- — CID 6953073

IUPAC(2S)-3-methyl-2-(4-nitrophenyl)butanoate
SMILESCC(C)[C@H](C(=O)[O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO4/c1-7(2)10(11(13)14)8-3-5-9(6-4-8)12(15)16/h3-7,10H,1-2H3,(H,13,14)/p-1/t10-/m0/s1
InChIKeyVTVBRUYVJLLQEG-JTQLQIEISA-M
MW222.22 g/mol
LogP1.08
Rot. Bonds4

About (2S)-3-methyl-2-(4-nitrophenyl)butanoate

(2S)-3-methyl-2-(4-nitrophenyl)butanoate (PubChem CID 6953073) has the molecular formula C11H12NO4- and a molecular weight of 222.22 g/mol. Its IUPAC name is (2S)-3-methyl-2-(4-nitrophenyl)butanoate.

Molecular Properties

Compound Name(2S)-3-methyl-2-(4-nitrophenyl)butanoate
PubChem CID6953073
Molecular FormulaC11H12NO4-
Molecular Weight222.22 g/mol
Exact Mass222.08
IUPAC Name(2S)-3-methyl-2-(4-nitrophenyl)butanoate
SMILESCC(C)[C@H](C(=O)[O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO4/c1-7(2)10(11(13)14)8-3-5-9(6-4-8)12(15)16/h3-7,10H,1-2H3,(H,13,14)/p-1/t10-/m0/s1
InChIKeyVTVBRUYVJLLQEG-JTQLQIEISA-M
XLogP1.08
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 51.08
H-Bond Donors ≤ 50
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

1-(1-iodoethyl)-4-nitrobenzene
CID 16663559
1-chloro-1-(4-nitrophenyl)propan-2-one
CID 13381943
3-(4-aminophenyl)-4-(4-nitrophenyl)hexane-2,5-dione
CID 91547791
2-(4-nitrophenyl)butanedioate
CID 4632512
(2S)-2-(4-nitrophenyl)sulfonylpropanoate
CID 2463157
3-methyl-N-(3-methylphenyl)-2-(4-nitrophenyl)butanamide
CID 4513664
(2S,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanal
CID 11858496
1-nitro-4-propan-2-ylbenzene;propanoic acid
CID 162240103
(3S,4S)-4-hydroxy-3-methyl-4-(4-nitrophenyl)butan-2-one
CID 101240707
(2R,3S)-2-amino-3-(4-nitrophenyl)butanedioic acid
CID 95564429
bis(4-nitrophenyl)methanol
CID 12768612
1-nitro-4-(1-phenylethyl)benzene
CID 11790935

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(4-nitrophenyl)butanoate?
The IUPAC name of (2S)-3-methyl-2-(4-nitrophenyl)butanoate (CID 6953073) is (2S)-3-methyl-2-(4-nitrophenyl)butanoate.
What is the SMILES notation for (2S)-3-methyl-2-(4-nitrophenyl)butanoate?
The canonical SMILES for (2S)-3-methyl-2-(4-nitrophenyl)butanoate is CC(C)[C@H](C(=O)[O-])c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-3-methyl-2-(4-nitrophenyl)butanoate?
The InChIKey is VTVBRUYVJLLQEG-JTQLQIEISA-M. The full InChI is InChI=1S/C11H13NO4/c1-7(2)10(11(13)14)8-3-5-9(6-4-8)12(15)16/h3-7,10H,1-2H3,(H,13,14)/p-1/t10-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(4-nitrophenyl)butanoate?
(2S)-3-methyl-2-(4-nitrophenyl)butanoate has a molecular weight of 222.22 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(4-nitrophenyl)butanoate is sourced from PubChem (CID 6953073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).