tert-butyl N-[[2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]methyl]-N-ethylcarbamate

C26H31N3O6 — CID 55972748

IUPACtert-butyl N-[[2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]methyl]-N-ethylcarbamate
SMILESCCN(Cc1ccccc1NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H31N3O6/c1-5-28(25(32)35-26(2,3)4)14-17-8-6-7-9-20(17)27-24(31)18-12-23(30)29(15-18)19-10-11-21-22(13-19)34-16-33-21/h6-11,13,18H,5,12,14-16H2,1-4H3,(H,27,31)
InChIKeyILJOEGLNZNZJJK-UHFFFAOYSA-N
MW481.55 g/mol
LogP4.16
Rot. Bonds6

About tert-butyl N-[[2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]methyl]-N-ethylcarbamate

tert-butyl N-[[2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]methyl]-N-ethylcarbamate (PubChem CID 55972748) has the molecular formula C26H31N3O6 and a molecular weight of 481.55 g/mol. Its IUPAC name is tert-butyl N-[[2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]methyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]methyl]-N-ethylcarbamate
PubChem CID55972748
Molecular FormulaC26H31N3O6
Molecular Weight481.55 g/mol
Exact Mass481.22
IUPAC Nametert-butyl N-[[2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]methyl]-N-ethylcarbamate
SMILESCCN(Cc1ccccc1NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H31N3O6/c1-5-28(25(32)35-26(2,3)4)14-17-8-6-7-9-20(17)27-24(31)18-12-23(30)29(15-18)19-10-11-21-22(13-19)34-16-33-21/h6-11,13,18H,5,12,14-16H2,1-4H3,(H,27,31)
InChIKeyILJOEGLNZNZJJK-UHFFFAOYSA-N
XLogP4.16
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]methyl]-N-ethylcarbamate with MolForge

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Related Compounds

tert-butyl N-[[2-(cyclopropanecarbonylamino)phenyl]methyl]-N-ethylcarbamate
CID 47034144
1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2-phenylphenyl)pyrrolidine-3-carboxamide
CID 55581670
1-(1,3-benzodioxol-5-yl)-N-[2-(difluoromethylsulfonyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55632825
1-(1,3-benzodioxol-5-yl)-N-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46589197
N-(2-aminophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119422136
1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2-phenylsulfanylphenyl)pyrrolidine-3-carboxamide
CID 108791260
(3S)-N-[2-[(2S)-butan-2-yl]phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 7718778
1-(1,3-benzodioxol-5-yl)-N-(4-butylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791224
(3S)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,4-trimethylpentan-2-yl)pyrrolidine-3-carboxamide
CID 95353115
1-(1,3-benzodioxol-5-yl)-N-[[2-(methanesulfonamido)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 55711472
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 18077893
1-(1,3-benzodioxol-5-yl)-5-oxo-N-[2-(1-phenylethylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 46589225

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]methyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[[2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]methyl]-N-ethylcarbamate (CID 55972748) is tert-butyl N-[[2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]methyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[[2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]methyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[[2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]methyl]-N-ethylcarbamate is CCN(Cc1ccccc1NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]methyl]-N-ethylcarbamate?
The InChIKey is ILJOEGLNZNZJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O6/c1-5-28(25(32)35-26(2,3)4)14-17-8-6-7-9-20(17)27-24(31)18-12-23(30)29(15-18)19-10-11-21-22(13-19)34-16-33-21/h6-11,13,18H,5,12,14-16H2,1-4H3,(H,27,31).
What are the key properties of tert-butyl N-[[2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]methyl]-N-ethylcarbamate?
tert-butyl N-[[2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]methyl]-N-ethylcarbamate has a molecular weight of 481.55 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]methyl]-N-ethylcarbamate is sourced from PubChem (CID 55972748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).