(3-methoxyphenyl) 2-amino-1-propan-2-ylpyrrole-3-carboxylate

C15H18N2O3 — CID 117213848

IUPAC(3-methoxyphenyl) 2-amino-1-propan-2-ylpyrrole-3-carboxylate
SMILESCOc1cccc(OC(=O)c2ccn(C(C)C)c2N)c1
InChIInChI=1S/C15H18N2O3/c1-10(2)17-8-7-13(14(17)16)15(18)20-12-6-4-5-11(9-12)19-3/h4-10H,16H2,1-3H3
InChIKeyOWDFSHINFQNIGX-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.88
Rot. Bonds4

About (3-methoxyphenyl) 2-amino-1-propan-2-ylpyrrole-3-carboxylate

(3-methoxyphenyl) 2-amino-1-propan-2-ylpyrrole-3-carboxylate (PubChem CID 117213848) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (3-methoxyphenyl) 2-amino-1-propan-2-ylpyrrole-3-carboxylate.

Molecular Properties

Compound Name(3-methoxyphenyl) 2-amino-1-propan-2-ylpyrrole-3-carboxylate
PubChem CID117213848
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(3-methoxyphenyl) 2-amino-1-propan-2-ylpyrrole-3-carboxylate
SMILESCOc1cccc(OC(=O)c2ccn(C(C)C)c2N)c1
InChIInChI=1S/C15H18N2O3/c1-10(2)17-8-7-13(14(17)16)15(18)20-12-6-4-5-11(9-12)19-3/h4-10H,16H2,1-3H3
InChIKeyOWDFSHINFQNIGX-UHFFFAOYSA-N
XLogP2.88
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxyphenyl) 5-amino-1H-pyrazole-4-carboxylate
CID 117213662
(3-methylphenyl) 2-amino-1-methylpyrrole-3-carboxylate
CID 117213642
bis(3-methoxyphenyl) benzene-1,4-dicarboxylate
CID 91738938
2-amino-N-methyl-1-propan-2-ylpyrrole-3-carboxamide
CID 117213756
1-iodoethyl (3-methoxyphenyl) carbonate
CID 23449207
ethane;(3-methoxyphenyl) methyl carbonate
CID 91439212
3-amino-4-(3-methoxyphenyl)-1-propan-2-ylpyridin-2-one
CID 139946734
(3-methoxyphenyl) 3-methylbutan-2-yl carbonate
CID 123755926
methyl 4-(3-methoxyphenyl)-1-propan-2-ylpyrrole-2-carboxylate
CID 117222899
(3-methoxyphenyl) 3-aminopropanoate
CID 94254189
diphenyl 4-methoxybenzene-1,2-dicarboxylate
CID 21306237
ethane;methane;(3-methoxyphenyl) benzoate;propan-2-one
CID 159464781

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl) 2-amino-1-propan-2-ylpyrrole-3-carboxylate?
The IUPAC name of (3-methoxyphenyl) 2-amino-1-propan-2-ylpyrrole-3-carboxylate (CID 117213848) is (3-methoxyphenyl) 2-amino-1-propan-2-ylpyrrole-3-carboxylate.
What is the SMILES notation for (3-methoxyphenyl) 2-amino-1-propan-2-ylpyrrole-3-carboxylate?
The canonical SMILES for (3-methoxyphenyl) 2-amino-1-propan-2-ylpyrrole-3-carboxylate is COc1cccc(OC(=O)c2ccn(C(C)C)c2N)c1.
What is the InChIKey of (3-methoxyphenyl) 2-amino-1-propan-2-ylpyrrole-3-carboxylate?
The InChIKey is OWDFSHINFQNIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-10(2)17-8-7-13(14(17)16)15(18)20-12-6-4-5-11(9-12)19-3/h4-10H,16H2,1-3H3.
What are the key properties of (3-methoxyphenyl) 2-amino-1-propan-2-ylpyrrole-3-carboxylate?
(3-methoxyphenyl) 2-amino-1-propan-2-ylpyrrole-3-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl) 2-amino-1-propan-2-ylpyrrole-3-carboxylate is sourced from PubChem (CID 117213848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).