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

C20H20N2O3 — CID 10382375

IUPACmethyl 3-amino-4-[(3-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]cc(Cc2cccc(OCc3ccccc3)c2)c1N
InChIInChI=1S/C20H20N2O3/c1-24-20(23)19-18(21)16(12-22-19)10-15-8-5-9-17(11-15)25-13-14-6-3-2-4-7-14/h2-9,11-12,22H,10,13,21H2,1H3
InChIKeyIOSUCVZYFIRPQF-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.55
Rot. Bonds6

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

methyl 3-amino-4-[(3-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate (PubChem CID 10382375) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is methyl 3-amino-4-[(3-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-[(3-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate
PubChem CID10382375
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Namemethyl 3-amino-4-[(3-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]cc(Cc2cccc(OCc3ccccc3)c2)c1N
InChIInChI=1S/C20H20N2O3/c1-24-20(23)19-18(21)16(12-22-19)10-15-8-5-9-17(11-15)25-13-14-6-3-2-4-7-14/h2-9,11-12,22H,10,13,21H2,1H3
InChIKeyIOSUCVZYFIRPQF-UHFFFAOYSA-N
XLogP3.55
TPSA77.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-amino-4-[(2-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate
CID 59794315
methyl 2-methyl-6-[(3-phenylmethoxyphenoxy)methyl]benzoate
CID 22241445
methyl 4-[[3-(methylaminomethyl)phenoxy]methyl]benzoate
CID 60883533
methyl 6-phenylmethoxy-1H-indole-3-carboxylate
CID 57455165
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
2-[3-[(2-methoxycarbonylphenyl)methoxy]phenyl]acetic acid
CID 68872970
methyl 2-(3-phenylmethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 169498475
1-(methoxymethyl)-3-phenylmethoxybenzene
CID 59224255
methyl 2-amino-5-(3-phenylmethoxyphenyl)pyridine-4-carboxylate
CID 172649588
methyl 2-methyl-4-phenylmethoxybenzoate
CID 21194710
methyl 3-amino-4-cyano-1-(3-phenylmethoxyphenyl)pyrrole-2-carboxylate
CID 168545662
5-[(3-phenylmethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 10828475

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[(3-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-[(3-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate (CID 10382375) is methyl 3-amino-4-[(3-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-[(3-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-[(3-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]cc(Cc2cccc(OCc3ccccc3)c2)c1N.
What is the InChIKey of methyl 3-amino-4-[(3-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is IOSUCVZYFIRPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-24-20(23)19-18(21)16(12-22-19)10-15-8-5-9-17(11-15)25-13-14-6-3-2-4-7-14/h2-9,11-12,22H,10,13,21H2,1H3.
What are the key properties of methyl 3-amino-4-[(3-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate?
methyl 3-amino-4-[(3-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[(3-phenylmethoxyphenyl)methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 10382375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).