tert-butyl 2-[3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoylamino]acetate

C28H38N2O3 — CID 118558225

IUPACtert-butyl 2-[3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoylamino]acetate
SMILESCC1CCCN1CCc1ccc(-c2ccc(CCC(=O)NCC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C28H38N2O3/c1-21-6-5-18-30(21)19-17-23-9-14-25(15-10-23)24-12-7-22(8-13-24)11-16-26(31)29-20-27(32)33-28(2,3)4/h7-10,12-15,21H,5-6,11,16-20H2,1-4H3,(H,29,31)
InChIKeyNTVAMIDNRXYMHB-UHFFFAOYSA-N
MW450.62 g/mol
LogP4.77
Rot. Bonds9

About tert-butyl 2-[3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoylamino]acetate

tert-butyl 2-[3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoylamino]acetate (PubChem CID 118558225) has the molecular formula C28H38N2O3 and a molecular weight of 450.62 g/mol. Its IUPAC name is tert-butyl 2-[3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoylamino]acetate
PubChem CID118558225
Molecular FormulaC28H38N2O3
Molecular Weight450.62 g/mol
Exact Mass450.29
IUPAC Nametert-butyl 2-[3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoylamino]acetate
SMILESCC1CCCN1CCc1ccc(-c2ccc(CCC(=O)NCC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C28H38N2O3/c1-21-6-5-18-30(21)19-17-23-9-14-25(15-10-23)24-12-7-22(8-13-24)11-16-26(31)29-20-27(32)33-28(2,3)4/h7-10,12-15,21H,5-6,11,16-20H2,1-4H3,(H,29,31)
InChIKeyNTVAMIDNRXYMHB-UHFFFAOYSA-N
XLogP4.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoylamino]propanoate
CID 118558203
4-[2-(2-methylpyrrolidin-1-yl)ethyl]benzoic acid
CID 79680062
methyl 2-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylamino]acetate
CID 71130531
N-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]sulfonylpropanamide
CID 67218492
N-methyl-3-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpropanamide
CID 24897478
2-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoic acid
CID 166770247
3-[4-(difluoromethoxy)phenyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide
CID 78876057
(2R)-1-[2-[4-[4-(aziridin-1-ylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
CID 24886607
1-[2-[4-[4-(methoxymethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
CID 67218599
N-cyclopropyl-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]benzenesulfonamide
CID 68595971
3-(4-cyanophenyl)-N-[4-(2-methylpiperidin-1-yl)butyl]propanamide
CID 47036264
4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-1,3-dioxol-2-one
CID 141238596

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoylamino]acetate?
The IUPAC name of tert-butyl 2-[3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoylamino]acetate (CID 118558225) is tert-butyl 2-[3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoylamino]acetate.
What is the SMILES notation for tert-butyl 2-[3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoylamino]acetate?
The canonical SMILES for tert-butyl 2-[3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoylamino]acetate is CC1CCCN1CCc1ccc(-c2ccc(CCC(=O)NCC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl 2-[3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoylamino]acetate?
The InChIKey is NTVAMIDNRXYMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O3/c1-21-6-5-18-30(21)19-17-23-9-14-25(15-10-23)24-12-7-22(8-13-24)11-16-26(31)29-20-27(32)33-28(2,3)4/h7-10,12-15,21H,5-6,11,16-20H2,1-4H3,(H,29,31).
What are the key properties of tert-butyl 2-[3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoylamino]acetate?
tert-butyl 2-[3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoylamino]acetate has a molecular weight of 450.62 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoylamino]acetate is sourced from PubChem (CID 118558225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).