[(2-methoxy-4-methoxycarbonylphenyl)methylamino]carbamic acid

C11H14N2O5 — CID 166681453

IUPAC[(2-methoxy-4-methoxycarbonylphenyl)methylamino]carbamic acid
SMILESCOC(=O)c1ccc(CNNC(=O)O)c(OC)c1
InChIInChI=1S/C11H14N2O5/c1-17-9-5-7(10(14)18-2)3-4-8(9)6-12-13-11(15)16/h3-5,12-13H,6H2,1-2H3,(H,15,16)
InChIKeyKBUCNKVQVVVQOI-UHFFFAOYSA-N
MW254.24 g/mol
LogP0.75
Rot. Bonds5

About [(2-methoxy-4-methoxycarbonylphenyl)methylamino]carbamic acid

[(2-methoxy-4-methoxycarbonylphenyl)methylamino]carbamic acid (PubChem CID 166681453) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is [(2-methoxy-4-methoxycarbonylphenyl)methylamino]carbamic acid.

Molecular Properties

Compound Name[(2-methoxy-4-methoxycarbonylphenyl)methylamino]carbamic acid
PubChem CID166681453
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name[(2-methoxy-4-methoxycarbonylphenyl)methylamino]carbamic acid
SMILESCOC(=O)c1ccc(CNNC(=O)O)c(OC)c1
InChIInChI=1S/C11H14N2O5/c1-17-9-5-7(10(14)18-2)3-4-8(9)6-12-13-11(15)16/h3-5,12-13H,6H2,1-2H3,(H,15,16)
InChIKeyKBUCNKVQVVVQOI-UHFFFAOYSA-N
XLogP0.75
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-methoxy-4-(methoxymethyl)benzoate
CID 134128516
methyl 4-(2-aminoethyl)-3-methoxybenzoate;hydrochloride
CID 67396298
3-(4-ethoxycarbonyl-2-methoxyphenyl)propanoic acid
CID 134641089
methyl 2-[(2,4-dimethoxyphenyl)methylamino]pyridine-4-carboxylate
CID 39782603
methyl 3-(2-hydroxyethyl)-4-methoxybenzoate
CID 10608505
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
methyl 4-(indazol-2-ylmethyl)-3-methoxybenzoate
CID 21029858
methyl 4-amino-3-methoxybenzoate
CID 602411
methyl 4-methoxy-3-(2-methoxyethoxy)benzoate
CID 66876699
methyl 4-(3-chloropropyl)-3-methylbenzoate
CID 134635129
2-butyl-3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]imidazole-4-carboxylic acid
CID 139628222
2-[2-methoxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid
CID 91879209

Frequently Asked Questions

What is the IUPAC name of [(2-methoxy-4-methoxycarbonylphenyl)methylamino]carbamic acid?
The IUPAC name of [(2-methoxy-4-methoxycarbonylphenyl)methylamino]carbamic acid (CID 166681453) is [(2-methoxy-4-methoxycarbonylphenyl)methylamino]carbamic acid.
What is the SMILES notation for [(2-methoxy-4-methoxycarbonylphenyl)methylamino]carbamic acid?
The canonical SMILES for [(2-methoxy-4-methoxycarbonylphenyl)methylamino]carbamic acid is COC(=O)c1ccc(CNNC(=O)O)c(OC)c1.
What is the InChIKey of [(2-methoxy-4-methoxycarbonylphenyl)methylamino]carbamic acid?
The InChIKey is KBUCNKVQVVVQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-17-9-5-7(10(14)18-2)3-4-8(9)6-12-13-11(15)16/h3-5,12-13H,6H2,1-2H3,(H,15,16).
What are the key properties of [(2-methoxy-4-methoxycarbonylphenyl)methylamino]carbamic acid?
[(2-methoxy-4-methoxycarbonylphenyl)methylamino]carbamic acid has a molecular weight of 254.24 g/mol, XLogP of 0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methoxy-4-methoxycarbonylphenyl)methylamino]carbamic acid is sourced from PubChem (CID 166681453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).