methyl 2-formamido-3-(3-nitrophenyl)propanoate

C11H12N2O5 — CID 23458865

IUPACmethyl 2-formamido-3-(3-nitrophenyl)propanoate
SMILESCOC(=O)C(Cc1cccc([N+](=O)[O-])c1)NC=O
InChIInChI=1S/C11H12N2O5/c1-18-11(15)10(12-7-14)6-8-3-2-4-9(5-8)13(16)17/h2-5,7,10H,6H2,1H3,(H,12,14)
InChIKeyIOZJLOGMUNYNEA-UHFFFAOYSA-N
MW252.23 g/mol
LogP0.42
Rot. Bonds6

About methyl 2-formamido-3-(3-nitrophenyl)propanoate

methyl 2-formamido-3-(3-nitrophenyl)propanoate (PubChem CID 23458865) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is methyl 2-formamido-3-(3-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-formamido-3-(3-nitrophenyl)propanoate
PubChem CID23458865
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Namemethyl 2-formamido-3-(3-nitrophenyl)propanoate
SMILESCOC(=O)C(Cc1cccc([N+](=O)[O-])c1)NC=O
InChIInChI=1S/C11H12N2O5/c1-18-11(15)10(12-7-14)6-8-3-2-4-9(5-8)13(16)17/h2-5,7,10H,6H2,1H3,(H,12,14)
InChIKeyIOZJLOGMUNYNEA-UHFFFAOYSA-N
XLogP0.42
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(3-nitrophenyl)-2-(2,2,2-trifluoroethylamino)propanoate
CID 154639209
methyl 2-formamido-3-phenylpropanoate
CID 595529
methyl (2R)-2-[[2-(3-nitrophenoxy)acetyl]amino]-3-phenylpropanoate
CID 8587328
1-(3-nitrophenyl)propan-2-amine;hydrochloride
CID 22461228
1-amino-2-(3-nitrophenyl)ethanol
CID 67570704
ethyl 2-chloro-3-(3-nitrophenyl)propanoate
CID 4162177
ethyl 3-(3-nitrophenyl)-2-(3-phenylpropanoylamino)propanoate
CID 70017496
propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoate
CID 76526890
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
N-[1-hydroxy-3-(3-nitrophenyl)propan-2-yl]acetamide
CID 22747826
benzyl 2-(4-methoxyanilino)-3-(3-nitrophenyl)propanoate;hydrochloride
CID 174370721
(2R)-2-ethoxy-3-(3-nitrophenyl)propanoic acid
CID 99870177

Frequently Asked Questions

What is the IUPAC name of methyl 2-formamido-3-(3-nitrophenyl)propanoate?
The IUPAC name of methyl 2-formamido-3-(3-nitrophenyl)propanoate (CID 23458865) is methyl 2-formamido-3-(3-nitrophenyl)propanoate.
What is the SMILES notation for methyl 2-formamido-3-(3-nitrophenyl)propanoate?
The canonical SMILES for methyl 2-formamido-3-(3-nitrophenyl)propanoate is COC(=O)C(Cc1cccc([N+](=O)[O-])c1)NC=O.
What is the InChIKey of methyl 2-formamido-3-(3-nitrophenyl)propanoate?
The InChIKey is IOZJLOGMUNYNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c1-18-11(15)10(12-7-14)6-8-3-2-4-9(5-8)13(16)17/h2-5,7,10H,6H2,1H3,(H,12,14).
What are the key properties of methyl 2-formamido-3-(3-nitrophenyl)propanoate?
methyl 2-formamido-3-(3-nitrophenyl)propanoate has a molecular weight of 252.23 g/mol, XLogP of 0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-formamido-3-(3-nitrophenyl)propanoate is sourced from PubChem (CID 23458865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).