methyl 4-[methyl-[2-(2-nitrophenyl)acetyl]amino]butanoate

C14H18N2O5 — CID 60714518

IUPACmethyl 4-[methyl-[2-(2-nitrophenyl)acetyl]amino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-15(9-5-8-14(18)21-2)13(17)10-11-6-3-4-7-12(11)16(19)20/h3-4,6-7H,5,8-10H2,1-2H3
InChIKeyWGJDLRFBNGDQAN-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.55
Rot. Bonds7

About methyl 4-[methyl-[2-(2-nitrophenyl)acetyl]amino]butanoate

methyl 4-[methyl-[2-(2-nitrophenyl)acetyl]amino]butanoate (PubChem CID 60714518) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is methyl 4-[methyl-[2-(2-nitrophenyl)acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[methyl-[2-(2-nitrophenyl)acetyl]amino]butanoate
PubChem CID60714518
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Namemethyl 4-[methyl-[2-(2-nitrophenyl)acetyl]amino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-15(9-5-8-14(18)21-2)13(17)10-11-6-3-4-7-12(11)16(19)20/h3-4,6-7H,5,8-10H2,1-2H3
InChIKeyWGJDLRFBNGDQAN-UHFFFAOYSA-N
XLogP1.55
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl 4-[methyl-[2-(2-methylphenyl)acetyl]amino]butanoate
CID 54943470
methyl 4-[(2-fluoro-3-nitrophenyl)methyl-methylamino]butanoate
CID 107350585
methyl 2-(2-nitrophenyl)acetate
CID 520464
methyl 4-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]butanoate
CID 62013288
methyl 4-[methyl-(2-methyl-6-nitrobenzoyl)amino]butanoate
CID 60714670
methyl 4-[methyl-(2-pyridin-2-ylacetyl)amino]butanoate
CID 55005922
N-methyl-N-(2-methylpropyl)-2-(2-nitrophenyl)acetamide
CID 134058659
methyl 3-(2-nitrophenyl)propanoate;3-(2-nitrophenyl)propanoic acid
CID 169232729
methyl 5-(2-nitrophenyl)-5-oxopentanoate
CID 67958165
methyl 4-[3-(2-methoxyphenyl)propanoyl-methylamino]butanoate
CID 60714452
methyl 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]butanoate
CID 62011525
methyl 4-(2-nitrophenoxy)butanoate
CID 43378076

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl-[2-(2-nitrophenyl)acetyl]amino]butanoate?
The IUPAC name of methyl 4-[methyl-[2-(2-nitrophenyl)acetyl]amino]butanoate (CID 60714518) is methyl 4-[methyl-[2-(2-nitrophenyl)acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[methyl-[2-(2-nitrophenyl)acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[methyl-[2-(2-nitrophenyl)acetyl]amino]butanoate is COC(=O)CCCN(C)C(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 4-[methyl-[2-(2-nitrophenyl)acetyl]amino]butanoate?
The InChIKey is WGJDLRFBNGDQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-15(9-5-8-14(18)21-2)13(17)10-11-6-3-4-7-12(11)16(19)20/h3-4,6-7H,5,8-10H2,1-2H3.
What are the key properties of methyl 4-[methyl-[2-(2-nitrophenyl)acetyl]amino]butanoate?
methyl 4-[methyl-[2-(2-nitrophenyl)acetyl]amino]butanoate has a molecular weight of 294.31 g/mol, XLogP of 1.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl-[2-(2-nitrophenyl)acetyl]amino]butanoate is sourced from PubChem (CID 60714518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).