Tert-butyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-oxopyrrolidine-1-carboxylate

C27H34N2O6 — CID 44353084

IUPACtert-butyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C1=O)(CC2=CC=[N+](C=C2)[O-])C3=CC(=C(C=C3)OC)OC4CCCC4
InChIInChI=1S/C27H34N2O6/c1-26(2,3)35-25(31)29-16-13-27(24(29)30,18-19-11-14-28(32)15-12-19)20-9-10-22(33-4)23(17-20)34-21-7-5-6-8-21/h9-12,14-15,17,21H,5-8,13,16,18H2,1-4H3
InChIKeyPKUYHRMPDZBAFY-UHFFFAOYSA-N
MW482.60 g/mol
LogP3.60
Rot. Bonds8

About Tert-butyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-oxopyrrolidine-1-carboxylate

Tert-butyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-oxopyrrolidine-1-carboxylate (PubChem CID 44353084) has the molecular formula C27H34N2O6 and a molecular weight of 482.60 g/mol. Its IUPAC name is tert-butyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound NameTert-butyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-oxopyrrolidine-1-carboxylate
PubChem CID44353084
Molecular FormulaC27H34N2O6
Molecular Weight482.60 g/mol
Exact Mass482.24
IUPAC Nametert-butyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C1=O)(CC2=CC=[N+](C=C2)[O-])C3=CC(=C(C=C3)OC)OC4CCCC4
InChIInChI=1S/C27H34N2O6/c1-26(2,3)35-25(31)29-16-13-27(24(29)30,18-19-11-14-28(32)15-12-19)20-9-10-22(33-4)23(17-20)34-21-7-5-6-8-21/h9-12,14-15,17,21H,5-8,13,16,18H2,1-4H3
InChIKeyPKUYHRMPDZBAFY-UHFFFAOYSA-N
XLogP3.60
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity740

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of Tert-butyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-oxopyrrolidine-1-carboxylate (CID 44353084) is tert-butyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for Tert-butyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for Tert-butyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C1=O)(CC2=CC=[N+](C=C2)[O-])C3=CC(=C(C=C3)OC)OC4CCCC4.
What is the InChIKey of Tert-butyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-oxopyrrolidine-1-carboxylate?
The InChIKey is PKUYHRMPDZBAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O6/c1-26(2,3)35-25(31)29-16-13-27(24(29)30,18-19-11-14-28(32)15-12-19)20-9-10-22(33-4)23(17-20)34-21-7-5-6-8-21/h9-12,14-15,17,21H,5-8,13,16,18H2,1-4H3.
What are the key properties of Tert-butyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-oxopyrrolidine-1-carboxylate?
Tert-butyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-oxopyrrolidine-1-carboxylate has a molecular weight of 482.60 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 44353084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).