tert-butyl 2-[[3-[2-(2-aminoethoxy)phenyl]phenyl]methyl]-3-(ethylsulfonylamino)pyrrolidine-1-carboxylate

C26H37N3O5S — CID 169083849

IUPACtert-butyl 2-[[3-[2-(2-aminoethoxy)phenyl]phenyl]methyl]-3-(ethylsulfonylamino)pyrrolidine-1-carboxylate
SMILESCCS(=O)(=O)NC1CCN(C(=O)OC(C)(C)C)C1Cc1cccc(-c2ccccc2OCCN)c1
InChIInChI=1S/C26H37N3O5S/c1-5-35(31,32)28-22-13-15-29(25(30)34-26(2,3)4)23(22)18-19-9-8-10-20(17-19)21-11-6-7-12-24(21)33-16-14-27/h6-12,17,22-23,28H,5,13-16,18,27H2,1-4H3
InChIKeyIFQNDBKCBGMTGS-UHFFFAOYSA-N
MW503.67 g/mol
LogP3.55
Rot. Bonds9

About tert-butyl 2-[[3-[2-(2-aminoethoxy)phenyl]phenyl]methyl]-3-(ethylsulfonylamino)pyrrolidine-1-carboxylate

tert-butyl 2-[[3-[2-(2-aminoethoxy)phenyl]phenyl]methyl]-3-(ethylsulfonylamino)pyrrolidine-1-carboxylate (PubChem CID 169083849) has the molecular formula C26H37N3O5S and a molecular weight of 503.67 g/mol. Its IUPAC name is tert-butyl 2-[[3-[2-(2-aminoethoxy)phenyl]phenyl]methyl]-3-(ethylsulfonylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[3-[2-(2-aminoethoxy)phenyl]phenyl]methyl]-3-(ethylsulfonylamino)pyrrolidine-1-carboxylate
PubChem CID169083849
Molecular FormulaC26H37N3O5S
Molecular Weight503.67 g/mol
Exact Mass503.25
IUPAC Nametert-butyl 2-[[3-[2-(2-aminoethoxy)phenyl]phenyl]methyl]-3-(ethylsulfonylamino)pyrrolidine-1-carboxylate
SMILESCCS(=O)(=O)NC1CCN(C(=O)OC(C)(C)C)C1Cc1cccc(-c2ccccc2OCCN)c1
InChIInChI=1S/C26H37N3O5S/c1-5-35(31,32)28-22-13-15-29(25(30)34-26(2,3)4)23(22)18-19-9-8-10-20(17-19)21-11-6-7-12-24(21)33-16-14-27/h6-12,17,22-23,28H,5,13-16,18,27H2,1-4H3
InChIKeyIFQNDBKCBGMTGS-UHFFFAOYSA-N
XLogP3.55
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[[3-[2-(2-aminoethoxy)phenyl]phenyl]methyl]-3-(ethylsulfonylamino)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 137461347
3-(ethylsulfonylamino)-N-prop-2-enyl-2-[[3-(2-prop-2-enylphenyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 169083825
N-[(2S,3S)-2-[(3-phenylphenyl)methyl]-1-propanoylpyrrolidin-3-yl]methanesulfonamide
CID 137461172
(1-methylcyclopropyl)methyl (2S,3S)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 137461947
tert-butyl (2R,3R)-2-[(2-bromo-1,3-thiazol-4-yl)methyl]-3-(ethylsulfonylamino)pyrrolidine-1-carboxylate
CID 137461325
methyl 3-(methanesulfonamido)-2-[[3-(2-methylphenyl)phenyl]methyl]piperidine-1-carboxylate
CID 137462140
N-[2-[[3-(2-fluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461642
N-[(2R)-1-(cyclobutanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]-1-methoxymethanesulfonamide
CID 137469770
N-[(2S,3S)-1-(2,2-difluoropropanoyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460945
2-methoxyethyl (2R,3R)-3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137460911
cyclopropyl 3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137461302
N-[(2S,3S)-2-[[3-(2,3-difluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461108

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[2-(2-aminoethoxy)phenyl]phenyl]methyl]-3-(ethylsulfonylamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[3-[2-(2-aminoethoxy)phenyl]phenyl]methyl]-3-(ethylsulfonylamino)pyrrolidine-1-carboxylate (CID 169083849) is tert-butyl 2-[[3-[2-(2-aminoethoxy)phenyl]phenyl]methyl]-3-(ethylsulfonylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[3-[2-(2-aminoethoxy)phenyl]phenyl]methyl]-3-(ethylsulfonylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[3-[2-(2-aminoethoxy)phenyl]phenyl]methyl]-3-(ethylsulfonylamino)pyrrolidine-1-carboxylate is CCS(=O)(=O)NC1CCN(C(=O)OC(C)(C)C)C1Cc1cccc(-c2ccccc2OCCN)c1.
What is the InChIKey of tert-butyl 2-[[3-[2-(2-aminoethoxy)phenyl]phenyl]methyl]-3-(ethylsulfonylamino)pyrrolidine-1-carboxylate?
The InChIKey is IFQNDBKCBGMTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O5S/c1-5-35(31,32)28-22-13-15-29(25(30)34-26(2,3)4)23(22)18-19-9-8-10-20(17-19)21-11-6-7-12-24(21)33-16-14-27/h6-12,17,22-23,28H,5,13-16,18,27H2,1-4H3.
What are the key properties of tert-butyl 2-[[3-[2-(2-aminoethoxy)phenyl]phenyl]methyl]-3-(ethylsulfonylamino)pyrrolidine-1-carboxylate?
tert-butyl 2-[[3-[2-(2-aminoethoxy)phenyl]phenyl]methyl]-3-(ethylsulfonylamino)pyrrolidine-1-carboxylate has a molecular weight of 503.67 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-[2-(2-aminoethoxy)phenyl]phenyl]methyl]-3-(ethylsulfonylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 169083849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).