benzyl 4-[3-[(1R)-1-aminoethyl]-5-methoxyphenyl]-1-methylpyrrole-2-carboxylate

C22H24N2O3 — CID 171086510

IUPACbenzyl 4-[3-[(1R)-1-aminoethyl]-5-methoxyphenyl]-1-methylpyrrole-2-carboxylate
SMILESCOc1cc(-c2cc(C(=O)OCc3ccccc3)n(C)c2)cc([C@@H](C)N)c1
InChIInChI=1S/C22H24N2O3/c1-15(23)17-9-18(11-20(10-17)26-3)19-12-21(24(2)13-19)22(25)27-14-16-7-5-4-6-8-16/h4-13,15H,14,23H2,1-3H3/t15-/m1/s1
InChIKeyRUUCLTSXVHQXRX-OAHLLOKOSA-N
MW364.45 g/mol
LogP4.08
Rot. Bonds6

About benzyl 4-[3-[(1R)-1-aminoethyl]-5-methoxyphenyl]-1-methylpyrrole-2-carboxylate

benzyl 4-[3-[(1R)-1-aminoethyl]-5-methoxyphenyl]-1-methylpyrrole-2-carboxylate (PubChem CID 171086510) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is benzyl 4-[3-[(1R)-1-aminoethyl]-5-methoxyphenyl]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-[(1R)-1-aminoethyl]-5-methoxyphenyl]-1-methylpyrrole-2-carboxylate
PubChem CID171086510
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Namebenzyl 4-[3-[(1R)-1-aminoethyl]-5-methoxyphenyl]-1-methylpyrrole-2-carboxylate
SMILESCOc1cc(-c2cc(C(=O)OCc3ccccc3)n(C)c2)cc([C@@H](C)N)c1
InChIInChI=1S/C22H24N2O3/c1-15(23)17-9-18(11-20(10-17)26-3)19-12-21(24(2)13-19)22(25)27-14-16-7-5-4-6-8-16/h4-13,15H,14,23H2,1-3H3/t15-/m1/s1
InChIKeyRUUCLTSXVHQXRX-OAHLLOKOSA-N
XLogP4.08
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-[(1R)-1-aminoethyl]-5-methoxyphenyl]-1-methylpyrrole-2-carboxylate?
The IUPAC name of benzyl 4-[3-[(1R)-1-aminoethyl]-5-methoxyphenyl]-1-methylpyrrole-2-carboxylate (CID 171086510) is benzyl 4-[3-[(1R)-1-aminoethyl]-5-methoxyphenyl]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for benzyl 4-[3-[(1R)-1-aminoethyl]-5-methoxyphenyl]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for benzyl 4-[3-[(1R)-1-aminoethyl]-5-methoxyphenyl]-1-methylpyrrole-2-carboxylate is COc1cc(-c2cc(C(=O)OCc3ccccc3)n(C)c2)cc([C@@H](C)N)c1.
What is the InChIKey of benzyl 4-[3-[(1R)-1-aminoethyl]-5-methoxyphenyl]-1-methylpyrrole-2-carboxylate?
The InChIKey is RUUCLTSXVHQXRX-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-15(23)17-9-18(11-20(10-17)26-3)19-12-21(24(2)13-19)22(25)27-14-16-7-5-4-6-8-16/h4-13,15H,14,23H2,1-3H3/t15-/m1/s1.
What are the key properties of benzyl 4-[3-[(1R)-1-aminoethyl]-5-methoxyphenyl]-1-methylpyrrole-2-carboxylate?
benzyl 4-[3-[(1R)-1-aminoethyl]-5-methoxyphenyl]-1-methylpyrrole-2-carboxylate has a molecular weight of 364.45 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-[(1R)-1-aminoethyl]-5-methoxyphenyl]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 171086510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).