ethyl 3-amino-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate

C21H22N2O3 — CID 59794315

IUPACethyl 3-amino-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(Cc2ccccc2OCc2ccccc2)c1N
InChIInChI=1S/C21H22N2O3/c1-2-25-21(24)20-19(22)17(13-23-20)12-16-10-6-7-11-18(16)26-14-15-8-4-3-5-9-15/h3-11,13,23H,2,12,14,22H2,1H3
InChIKeyWLUVLQKRBLCSME-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.94
Rot. Bonds7

About ethyl 3-amino-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate

ethyl 3-amino-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate (PubChem CID 59794315) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is ethyl 3-amino-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate
PubChem CID59794315
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Nameethyl 3-amino-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]cc(Cc2ccccc2OCc2ccccc2)c1N
InChIInChI=1S/C21H22N2O3/c1-2-25-21(24)20-19(22)17(13-23-20)12-16-10-6-7-11-18(16)26-14-15-8-4-3-5-9-15/h3-11,13,23H,2,12,14,22H2,1H3
InChIKeyWLUVLQKRBLCSME-UHFFFAOYSA-N
XLogP3.94
TPSA77.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-amino-4-[(3-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate
CID 10382375
diethyl 4-oxo-3-phenylmethoxy-1H-pyridine-2,5-dicarboxylate
CID 129086322
methyl 3-[[benzamido(methylsulfanyl)methylidene]amino]-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate
CID 135469138
methyl 3-(benzoylcarbamothioylamino)-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate
CID 10345851
ethyl 2-methyl-6-phenylmethoxybenzoate
CID 67461909
ethyl 3-[4-[(2-phenylmethoxyphenyl)methyl]phenyl]prop-2-enoate
CID 91099844
ethyl 4-amino-3-phenylmethoxybenzoate
CID 79021529
ethyl 3-amino-4-[(dimethylamino)methyl]-1H-pyrrole-2-carboxylate;hydrochloride
CID 166516952
ethyl 2-butoxy-3-(2-phenylmethoxyphenyl)propanoate
CID 175236929
4-ethoxycarbonyl-2,5-bis(phenylmethoxy)benzoic acid
CID 156760748
benzyl 3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 3459191
ethyl 4-benzyl-3-(2-methoxynaphthalen-1-yl)-1H-pyrrole-2-carboxylate
CID 146168617

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-amino-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate (CID 59794315) is ethyl 3-amino-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-amino-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]cc(Cc2ccccc2OCc2ccccc2)c1N.
What is the InChIKey of ethyl 3-amino-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is WLUVLQKRBLCSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-2-25-21(24)20-19(22)17(13-23-20)12-16-10-6-7-11-18(16)26-14-15-8-4-3-5-9-15/h3-11,13,23H,2,12,14,22H2,1H3.
What are the key properties of ethyl 3-amino-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate?
ethyl 3-amino-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 59794315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).