methyl 2-(methylamino)acetate;methyl N-(4-nitrophenyl)carbamate

C12H17N3O6 — CID 144799446

IUPACmethyl 2-(methylamino)acetate;methyl N-(4-nitrophenyl)carbamate
SMILESCNCC(=O)OC.COC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H8N2O4.C4H9NO2/c1-14-8(11)9-6-2-4-7(5-3-6)10(12)13;1-5-3-4(6)7-2/h2-5H,1H3,(H,9,11);5H,3H2,1-2H3
InChIKeyGCVLJHPJTOWCSZ-UHFFFAOYSA-N
MW299.28 g/mol
LogP1.15
Rot. Bonds4

About methyl 2-(methylamino)acetate;methyl N-(4-nitrophenyl)carbamate

methyl 2-(methylamino)acetate;methyl N-(4-nitrophenyl)carbamate (PubChem CID 144799446) has the molecular formula C12H17N3O6 and a molecular weight of 299.28 g/mol. Its IUPAC name is methyl 2-(methylamino)acetate;methyl N-(4-nitrophenyl)carbamate.

Molecular Properties

Compound Namemethyl 2-(methylamino)acetate;methyl N-(4-nitrophenyl)carbamate
PubChem CID144799446
Molecular FormulaC12H17N3O6
Molecular Weight299.28 g/mol
Exact Mass299.11
IUPAC Namemethyl 2-(methylamino)acetate;methyl N-(4-nitrophenyl)carbamate
SMILESCNCC(=O)OC.COC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H8N2O4.C4H9NO2/c1-14-8(11)9-6-2-4-7(5-3-6)10(12)13;1-5-3-4(6)7-2/h2-5H,1H3,(H,9,11);5H,3H2,1-2H3
InChIKeyGCVLJHPJTOWCSZ-UHFFFAOYSA-N
XLogP1.15
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

ethyl N-[4-(4-nitrophenyl)phenyl]carbamate
CID 139700668
methyl 2-(4-nitroanilino)-2-oxoacetate
CID 12778881
1-(2-methoxyethoxy)-3-(4-nitrophenyl)urea
CID 112696558
butyl N-(4-nitrophenyl)carbamate
CID 522878
2-fluoroethyl N-(4-nitrophenyl)carbamate
CID 86209590
methyl 2-[2-(4-nitrophenyl)ethylamino]acetate
CID 43519885
methyl 2-acetamidoacetate;1-methyl-4-nitrobenzene
CID 142273751
methyl N-[3-(3-nitrophenyl)phenyl]carbamate
CID 110459530
dimethyl propanedioate;1-fluoro-4-nitrobenzene
CID 174733848
1-[3-(methylamino)propyl]-3-(4-nitrophenyl)urea
CID 43602363
[4-[[2-(methylamino)acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 143845133
dimethyl 2-(4-nitroanilino)propanedioate
CID 71335725

Frequently Asked Questions

What is the IUPAC name of methyl 2-(methylamino)acetate;methyl N-(4-nitrophenyl)carbamate?
The IUPAC name of methyl 2-(methylamino)acetate;methyl N-(4-nitrophenyl)carbamate (CID 144799446) is methyl 2-(methylamino)acetate;methyl N-(4-nitrophenyl)carbamate.
What is the SMILES notation for methyl 2-(methylamino)acetate;methyl N-(4-nitrophenyl)carbamate?
The canonical SMILES for methyl 2-(methylamino)acetate;methyl N-(4-nitrophenyl)carbamate is CNCC(=O)OC.COC(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-(methylamino)acetate;methyl N-(4-nitrophenyl)carbamate?
The InChIKey is GCVLJHPJTOWCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4.C4H9NO2/c1-14-8(11)9-6-2-4-7(5-3-6)10(12)13;1-5-3-4(6)7-2/h2-5H,1H3,(H,9,11);5H,3H2,1-2H3.
What are the key properties of methyl 2-(methylamino)acetate;methyl N-(4-nitrophenyl)carbamate?
methyl 2-(methylamino)acetate;methyl N-(4-nitrophenyl)carbamate has a molecular weight of 299.28 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methylamino)acetate;methyl N-(4-nitrophenyl)carbamate is sourced from PubChem (CID 144799446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).