ethyl 4-[(4-benzhydryloxypiperidin-1-yl)methyl]-2H-pyrrole-5-carboxylate

C26H30N2O3 — CID 161206861

IUPACethyl 4-[(4-benzhydryloxypiperidin-1-yl)methyl]-2H-pyrrole-5-carboxylate
SMILESCCOC(=O)C1=NCC=C1CN1CCC(OC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H30N2O3/c1-2-30-26(29)24-22(13-16-27-24)19-28-17-14-23(15-18-28)31-25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-13,23,25H,2,14-19H2,1H3
InChIKeyUVSFWMYXNHCUHT-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.20
Rot. Bonds8

About ethyl 4-[(4-benzhydryloxypiperidin-1-yl)methyl]-2H-pyrrole-5-carboxylate

ethyl 4-[(4-benzhydryloxypiperidin-1-yl)methyl]-2H-pyrrole-5-carboxylate (PubChem CID 161206861) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is ethyl 4-[(4-benzhydryloxypiperidin-1-yl)methyl]-2H-pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-benzhydryloxypiperidin-1-yl)methyl]-2H-pyrrole-5-carboxylate
PubChem CID161206861
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Nameethyl 4-[(4-benzhydryloxypiperidin-1-yl)methyl]-2H-pyrrole-5-carboxylate
SMILESCCOC(=O)C1=NCC=C1CN1CCC(OC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H30N2O3/c1-2-30-26(29)24-22(13-16-27-24)19-28-17-14-23(15-18-28)31-25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-13,23,25H,2,14-19H2,1H3
InChIKeyUVSFWMYXNHCUHT-UHFFFAOYSA-N
XLogP4.20
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-benzhydryloxypiperidin-1-yl)methyl]-2H-pyrrole-5-carboxylate?
The IUPAC name of ethyl 4-[(4-benzhydryloxypiperidin-1-yl)methyl]-2H-pyrrole-5-carboxylate (CID 161206861) is ethyl 4-[(4-benzhydryloxypiperidin-1-yl)methyl]-2H-pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 4-[(4-benzhydryloxypiperidin-1-yl)methyl]-2H-pyrrole-5-carboxylate?
The canonical SMILES for ethyl 4-[(4-benzhydryloxypiperidin-1-yl)methyl]-2H-pyrrole-5-carboxylate is CCOC(=O)C1=NCC=C1CN1CCC(OC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of ethyl 4-[(4-benzhydryloxypiperidin-1-yl)methyl]-2H-pyrrole-5-carboxylate?
The InChIKey is UVSFWMYXNHCUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-2-30-26(29)24-22(13-16-27-24)19-28-17-14-23(15-18-28)31-25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-13,23,25H,2,14-19H2,1H3.
What are the key properties of ethyl 4-[(4-benzhydryloxypiperidin-1-yl)methyl]-2H-pyrrole-5-carboxylate?
ethyl 4-[(4-benzhydryloxypiperidin-1-yl)methyl]-2H-pyrrole-5-carboxylate has a molecular weight of 418.54 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-benzhydryloxypiperidin-1-yl)methyl]-2H-pyrrole-5-carboxylate is sourced from PubChem (CID 161206861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).