Tert-butyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxo-3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate

C27H34N2O5 — CID 44352955

IUPACtert-butyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxo-3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C1=O)(CC2=CC=NC=C2)C3=CC(=C(C=C3)OC)OC4CCCC4
InChIInChI=1S/C27H34N2O5/c1-26(2,3)34-25(31)29-16-13-27(24(29)30,18-19-11-14-28-15-12-19)20-9-10-22(32-4)23(17-20)33-21-7-5-6-8-21/h9-12,14-15,17,21H,5-8,13,16,18H2,1-4H3
InChIKeyVNMFECKPJDGTEJ-UHFFFAOYSA-N
MW466.60 g/mol
LogP4.60
Rot. Bonds8

About Tert-butyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxo-3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate

Tert-butyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxo-3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate (PubChem CID 44352955) has the molecular formula C27H34N2O5 and a molecular weight of 466.60 g/mol. Its IUPAC name is tert-butyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxo-3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound NameTert-butyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxo-3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
PubChem CID44352955
Molecular FormulaC27H34N2O5
Molecular Weight466.60 g/mol
Exact Mass466.25
IUPAC Nametert-butyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxo-3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C1=O)(CC2=CC=NC=C2)C3=CC(=C(C=C3)OC)OC4CCCC4
InChIInChI=1S/C27H34N2O5/c1-26(2,3)34-25(31)29-16-13-27(24(29)30,18-19-11-14-28-15-12-19)20-9-10-22(32-4)23(17-20)33-21-7-5-6-8-21/h9-12,14-15,17,21H,5-8,13,16,18H2,1-4H3
InChIKeyVNMFECKPJDGTEJ-UHFFFAOYSA-N
XLogP4.60
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity710

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-4-[3-(cyclopentoxy)-4-methoxy-phenyl]-1-(4-pyridyl)pyrrolidin-2-one
CID 15958397
2-[[Acetyl[3-methoxy-4-(tetradecyloxy)benzoyl]amino]methyl]-1-methylpyridinium iodide
CID 10100640
6-Methoxy-5-pentoxy-2-(2-pyridin-4-ylethyl)isoquinolin-1-one
CID 19363351
Propan-2-yl 3-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxo-3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
CID 44352901
3-(3-Cyclopentyloxy-4-methoxyphenyl)-1-(naphthalen-2-ylmethyl)-3-(pyridin-4-ylmethyl)pyrrolidin-2-one
CID 44352903
Methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxo-3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
CID 44352916
3-(3-Cyclopentyloxy-4-methoxyphenyl)-3-(pyridin-4-ylmethyl)pyrrolidin-2-one
CID 44352934
Tert-butyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1-oxidopyridin-1-ium-4-yl)methyl]-2-oxopyrrolidine-1-carboxylate
CID 44353084
1-Butyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(pyridin-4-ylmethyl)pyrrolidin-2-one
CID 44353102
1-Acetyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(pyridin-4-ylmethyl)pyrrolidin-2-one
CID 44353103
1-(Cyclohexylmethyl)-3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(pyridin-4-ylmethyl)pyrrolidin-2-one
CID 44353113
3-(3-Cyclopentyloxy-4-methoxyphenyl)-1-(3-methylbutyl)-3-(pyridin-4-ylmethyl)pyrrolidin-2-one
CID 44353114

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxo-3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of Tert-butyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxo-3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate (CID 44352955) is tert-butyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxo-3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for Tert-butyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxo-3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for Tert-butyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxo-3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C1=O)(CC2=CC=NC=C2)C3=CC(=C(C=C3)OC)OC4CCCC4.
What is the InChIKey of Tert-butyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxo-3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is VNMFECKPJDGTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-26(2,3)34-25(31)29-16-13-27(24(29)30,18-19-11-14-28-15-12-19)20-9-10-22(32-4)23(17-20)33-21-7-5-6-8-21/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)-2-oxo-3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate?
Tert-butyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxo-3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 466.60 g/mol, XLogP of 4.60, 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)-2-oxo-3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 44352955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).