tert-butyl 3-benzyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidine-1-carboxylate

C28H35NO5 — CID 10027501

IUPACtert-butyl 3-benzyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidine-1-carboxylate
SMILESCOc1ccc(C2(Cc3ccccc3)CCN(C(=O)OC(C)(C)C)C2=O)cc1OC1CCCC1
InChIInChI=1S/C28H35NO5/c1-27(2,3)34-26(31)29-17-16-28(25(29)30,19-20-10-6-5-7-11-20)21-14-15-23(32-4)24(18-21)33-22-12-8-9-13-22/h5-7,10-11,14-15,18,22H,8-9,12-13,16-17,19H2,1-4H3
InChIKeyWGNLOXWSSSBKEK-UHFFFAOYSA-N
MW465.59 g/mol
LogP5.66
Rot. Bonds6

About tert-butyl 3-benzyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidine-1-carboxylate

tert-butyl 3-benzyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidine-1-carboxylate (PubChem CID 10027501) has the molecular formula C28H35NO5 and a molecular weight of 465.59 g/mol. Its IUPAC name is tert-butyl 3-benzyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-benzyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidine-1-carboxylate
PubChem CID10027501
Molecular FormulaC28H35NO5
Molecular Weight465.59 g/mol
Exact Mass465.25
IUPAC Nametert-butyl 3-benzyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidine-1-carboxylate
SMILESCOc1ccc(C2(Cc3ccccc3)CCN(C(=O)OC(C)(C)C)C2=O)cc1OC1CCCC1
InChIInChI=1S/C28H35NO5/c1-27(2,3)34-26(31)29-17-16-28(25(29)30,19-20-10-6-5-7-11-20)21-14-15-23(32-4)24(18-21)33-22-12-8-9-13-22/h5-7,10-11,14-15,18,22H,8-9,12-13,16-17,19H2,1-4H3
InChIKeyWGNLOXWSSSBKEK-UHFFFAOYSA-N
XLogP5.66
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-benzyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-benzyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidine-1-carboxylate (CID 10027501) is tert-butyl 3-benzyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-benzyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-benzyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidine-1-carboxylate is COc1ccc(C2(Cc3ccccc3)CCN(C(=O)OC(C)(C)C)C2=O)cc1OC1CCCC1.
What is the InChIKey of tert-butyl 3-benzyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidine-1-carboxylate?
The InChIKey is WGNLOXWSSSBKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO5/c1-27(2,3)34-26(31)29-17-16-28(25(29)30,19-20-10-6-5-7-11-20)21-14-15-23(32-4)24(18-21)33-22-12-8-9-13-22/h5-7,10-11,14-15,18,22H,8-9,12-13,16-17,19H2,1-4H3.
What are the key properties of tert-butyl 3-benzyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidine-1-carboxylate?
tert-butyl 3-benzyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidine-1-carboxylate has a molecular weight of 465.59 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-benzyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 10027501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).