tert-butyl (2S)-3-methyl-2-[(4-nitrophenyl)methyl]butanoate

C16H23NO4 — CID 153054448

IUPACtert-butyl (2S)-3-methyl-2-[(4-nitrophenyl)methyl]butanoate
SMILESCC(C)[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO4/c1-11(2)14(15(18)21-16(3,4)5)10-12-6-8-13(9-7-12)17(19)20/h6-9,11,14H,10H2,1-5H3/t14-/m0/s1
InChIKeyVIEYLNUDOUYGMI-AWEZNQCLSA-N
MW293.36 g/mol
LogP3.75
Rot. Bonds5

About tert-butyl (2S)-3-methyl-2-[(4-nitrophenyl)methyl]butanoate

tert-butyl (2S)-3-methyl-2-[(4-nitrophenyl)methyl]butanoate (PubChem CID 153054448) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-[(4-nitrophenyl)methyl]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-[(4-nitrophenyl)methyl]butanoate
PubChem CID153054448
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Nametert-butyl (2S)-3-methyl-2-[(4-nitrophenyl)methyl]butanoate
SMILESCC(C)[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO4/c1-11(2)14(15(18)21-16(3,4)5)10-12-6-8-13(9-7-12)17(19)20/h6-9,11,14H,10H2,1-5H3/t14-/m0/s1
InChIKeyVIEYLNUDOUYGMI-AWEZNQCLSA-N
XLogP3.75
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.75
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

[2,3-dimethyl-4-(4-nitrophenyl)butan-2-yl] carbamate
CID 150316550
methyl 3,3-dimethyl-2-[(4-nitrophenyl)methyl]butanoate
CID 59667753
tert-butyl 2-bromo-4-(4-nitrophenyl)butanoate
CID 14951025
1-O,1-O-ditert-butyl 2-O-[(4-nitrophenyl)methyl] (2R)-4-methylpentane-1,1,2-tricarboxylate
CID 70069192
ditert-butyl 2-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]propanedioate
CID 91011363
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
(2S,3S)-2-amino-3-[(4-nitrophenyl)methyl]butanedioic acid
CID 11659028
tert-butyl 2-fluoro-2-(4-nitrophenoxy)acetate
CID 23370017
tert-butyl 2-(4-nitroanilino)propanoate
CID 58596136
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-nitrophenyl)butanoic acid
CID 14769462
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
2-[amino-(4-nitrophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 53445049

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-methyl-2-[(4-nitrophenyl)methyl]butanoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-[(4-nitrophenyl)methyl]butanoate (CID 153054448) is tert-butyl (2S)-3-methyl-2-[(4-nitrophenyl)methyl]butanoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-[(4-nitrophenyl)methyl]butanoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-[(4-nitrophenyl)methyl]butanoate is CC(C)[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-[(4-nitrophenyl)methyl]butanoate?
The InChIKey is VIEYLNUDOUYGMI-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23NO4/c1-11(2)14(15(18)21-16(3,4)5)10-12-6-8-13(9-7-12)17(19)20/h6-9,11,14H,10H2,1-5H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-3-methyl-2-[(4-nitrophenyl)methyl]butanoate?
tert-butyl (2S)-3-methyl-2-[(4-nitrophenyl)methyl]butanoate has a molecular weight of 293.36 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-methyl-2-[(4-nitrophenyl)methyl]butanoate is sourced from PubChem (CID 153054448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).