N-[(2S)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)acetamide

C13H18N2O4 — CID 1406901

IUPACN-[(2S)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
SMILESCC[C@H](C)NC(=O)COc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C13H18N2O4/c1-4-10(3)14-13(16)8-19-11-5-6-12(15(17)18)9(2)7-11/h5-7,10H,4,8H2,1-3H3,(H,14,16)/t10-/m0/s1
InChIKeyZBSANKRPFPSCNE-JTQLQIEISA-N
MW266.30 g/mol
LogP2.20
Rot. Bonds6

About N-[(2S)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)acetamide

N-[(2S)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)acetamide (PubChem CID 1406901) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
PubChem CID1406901
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC NameN-[(2S)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
SMILESCC[C@H](C)NC(=O)COc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C13H18N2O4/c1-4-10(3)14-13(16)8-19-11-5-6-12(15(17)18)9(2)7-11/h5-7,10H,4,8H2,1-3H3,(H,14,16)/t10-/m0/s1
InChIKeyZBSANKRPFPSCNE-JTQLQIEISA-N
XLogP2.20
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.20
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

N-butan-2-yl-2-(3-fluoro-4-nitrophenoxy)acetamide
CID 47449672
(2S)-2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide
CID 8648080
2-(3-methyl-4-nitrophenoxy)acetohydrazide
CID 2063569
N-butan-2-yl-2-(4-nitrophenoxy)acetamide
CID 4810367
N-tert-butyl-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406792
2-(4-bromo-3-methylphenoxy)-N-butan-2-ylacetamide
CID 2949556
N-butan-2-yl-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 78487834
2-(3-methyl-4-nitrophenoxy)-N-(4-propan-2-yloxyphenyl)acetamide
CID 1406826
N-[2-(3-methyl-4-nitrophenoxy)ethyl]butan-2-amine;oxalic acid
CID 2936120
2-(3-methyl-4-nitrophenoxy)-N-(3-propan-2-yl-1,2-oxazol-5-yl)acetamide
CID 31880567
2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-N-propylacetamide
CID 8648040
3-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]propanoic acid
CID 53264025

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)acetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)acetamide (CID 1406901) is N-[(2S)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)acetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)acetamide is CC[C@H](C)NC(=O)COc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)acetamide?
The InChIKey is ZBSANKRPFPSCNE-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N2O4/c1-4-10(3)14-13(16)8-19-11-5-6-12(15(17)18)9(2)7-11/h5-7,10H,4,8H2,1-3H3,(H,14,16)/t10-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)acetamide?
N-[(2S)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)acetamide has a molecular weight of 266.30 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)acetamide is sourced from PubChem (CID 1406901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).