methyl 2-amino-3-(2-ethoxyethylcarbamoyloxy)benzoate

C13H18N2O5 — CID 154122397

IUPACmethyl 2-amino-3-(2-ethoxyethylcarbamoyloxy)benzoate
SMILESCCOCCNC(=O)Oc1cccc(C(=O)OC)c1N
InChIInChI=1S/C13H18N2O5/c1-3-19-8-7-15-13(17)20-10-6-4-5-9(11(10)14)12(16)18-2/h4-6H,3,7-8,14H2,1-2H3,(H,15,17)
InChIKeyDPGCIDQOTVDKDB-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.18
Rot. Bonds6

About methyl 2-amino-3-(2-ethoxyethylcarbamoyloxy)benzoate

methyl 2-amino-3-(2-ethoxyethylcarbamoyloxy)benzoate (PubChem CID 154122397) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is methyl 2-amino-3-(2-ethoxyethylcarbamoyloxy)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(2-ethoxyethylcarbamoyloxy)benzoate
PubChem CID154122397
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Namemethyl 2-amino-3-(2-ethoxyethylcarbamoyloxy)benzoate
SMILESCCOCCNC(=O)Oc1cccc(C(=O)OC)c1N
InChIInChI=1S/C13H18N2O5/c1-3-19-8-7-15-13(17)20-10-6-4-5-9(11(10)14)12(16)18-2/h4-6H,3,7-8,14H2,1-2H3,(H,15,17)
InChIKeyDPGCIDQOTVDKDB-UHFFFAOYSA-N
XLogP1.18
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-3-(2-ethoxyethoxy)benzoate
CID 115546997
methyl 2-amino-3-prop-1-en-2-yloxybenzoate
CID 147554214
methyl 2-amino-3-butoxybenzoate
CID 61039982
(2,4,5-trimethylphenyl) N-(2-ethoxyethyl)carbamate
CID 57185430
methyl 2-amino-3-propanoylbenzoate
CID 134648415
methyl 3-amino-2-(2-ethoxyethoxy)benzoate
CID 112579638
methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
CID 167435975
ethyl 2-amino-3-octoxybenzoate
CID 115547094
methyl 2-amino-6-(3-ethoxypropoxy)benzoate
CID 107341819
2-[(2-ethoxycarbonylphenoxy)carbonylamino]ethanesulfonic acid
CID 59487849
ethyl 2-amino-3-(2-chloroacetyl)benzoate
CID 175008428
2-amino-3-methoxycarbonylbenzoic acid
CID 2794812

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(2-ethoxyethylcarbamoyloxy)benzoate?
The IUPAC name of methyl 2-amino-3-(2-ethoxyethylcarbamoyloxy)benzoate (CID 154122397) is methyl 2-amino-3-(2-ethoxyethylcarbamoyloxy)benzoate.
What is the SMILES notation for methyl 2-amino-3-(2-ethoxyethylcarbamoyloxy)benzoate?
The canonical SMILES for methyl 2-amino-3-(2-ethoxyethylcarbamoyloxy)benzoate is CCOCCNC(=O)Oc1cccc(C(=O)OC)c1N.
What is the InChIKey of methyl 2-amino-3-(2-ethoxyethylcarbamoyloxy)benzoate?
The InChIKey is DPGCIDQOTVDKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-3-19-8-7-15-13(17)20-10-6-4-5-9(11(10)14)12(16)18-2/h4-6H,3,7-8,14H2,1-2H3,(H,15,17).
What are the key properties of methyl 2-amino-3-(2-ethoxyethylcarbamoyloxy)benzoate?
methyl 2-amino-3-(2-ethoxyethylcarbamoyloxy)benzoate has a molecular weight of 282.30 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(2-ethoxyethylcarbamoyloxy)benzoate is sourced from PubChem (CID 154122397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).