tert-butyl 5-[(1-ethylsulfonylpiperidin-4-yl)methylcarbamoyl]-1-propan-2-ylisoindole-2-carboxylate

C25H37N3O5S — CID 121303556

IUPACtert-butyl 5-[(1-ethylsulfonylpiperidin-4-yl)methylcarbamoyl]-1-propan-2-ylisoindole-2-carboxylate
SMILESCCS(=O)(=O)N1CCC(CNC(=O)c2ccc3c(C(C)C)n(C(=O)OC(C)(C)C)cc3c2)CC1
InChIInChI=1S/C25H37N3O5S/c1-7-34(31,32)27-12-10-18(11-13-27)15-26-23(29)19-8-9-21-20(14-19)16-28(22(21)17(2)3)24(30)33-25(4,5)6/h8-9,14,16-18H,7,10-13,15H2,1-6H3,(H,26,29)
InChIKeyVPBPQUQJCUJHDQ-UHFFFAOYSA-N
MW491.65 g/mol
LogP4.34
Rot. Bonds6

About tert-butyl 5-[(1-ethylsulfonylpiperidin-4-yl)methylcarbamoyl]-1-propan-2-ylisoindole-2-carboxylate

tert-butyl 5-[(1-ethylsulfonylpiperidin-4-yl)methylcarbamoyl]-1-propan-2-ylisoindole-2-carboxylate (PubChem CID 121303556) has the molecular formula C25H37N3O5S and a molecular weight of 491.65 g/mol. Its IUPAC name is tert-butyl 5-[(1-ethylsulfonylpiperidin-4-yl)methylcarbamoyl]-1-propan-2-ylisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(1-ethylsulfonylpiperidin-4-yl)methylcarbamoyl]-1-propan-2-ylisoindole-2-carboxylate
PubChem CID121303556
Molecular FormulaC25H37N3O5S
Molecular Weight491.65 g/mol
Exact Mass491.25
IUPAC Nametert-butyl 5-[(1-ethylsulfonylpiperidin-4-yl)methylcarbamoyl]-1-propan-2-ylisoindole-2-carboxylate
SMILESCCS(=O)(=O)N1CCC(CNC(=O)c2ccc3c(C(C)C)n(C(=O)OC(C)(C)C)cc3c2)CC1
InChIInChI=1S/C25H37N3O5S/c1-7-34(31,32)27-12-10-18(11-13-27)15-26-23(29)19-8-9-21-20(14-19)16-28(22(21)17(2)3)24(30)33-25(4,5)6/h8-9,14,16-18H,7,10-13,15H2,1-6H3,(H,26,29)
InChIKeyVPBPQUQJCUJHDQ-UHFFFAOYSA-N
XLogP4.34
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.65
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(1-ethylsulfonylpiperidin-4-yl)methyl]carbamate
CID 53256443
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CID 138043232
tert-butyl 4-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 2810466
4-chloro-N-[(1-propylsulfonylpiperidin-4-yl)methyl]benzamide
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(1R)-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-1-propan-2-yl-2-[[4-(trifluoromethyl)cyclohexyl]methyl]-1,3-dihydroisoindole-5-carboxamide
CID 121309071
tert-butyl (3R)-3-[[(4-chlorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 58748194
tert-butyl 3-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 78047404
tert-butyl (3R)-3-[[(3-methylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 99854116
3-(azepan-1-ylsulfonyl)-4-chloro-N-(cyclopentylmethyl)benzamide
CID 39212135
tert-butyl 4-[[(1-methylpyrazole-4-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 60618226
tert-butyl 3-[[(4-phenylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71270947
tert-butyl 4-[[[4-chloro-3-(4-phenylphenyl)benzoyl]amino]methyl]piperidine-1-carboxylate
CID 58791136

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(1-ethylsulfonylpiperidin-4-yl)methylcarbamoyl]-1-propan-2-ylisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-[(1-ethylsulfonylpiperidin-4-yl)methylcarbamoyl]-1-propan-2-ylisoindole-2-carboxylate (CID 121303556) is tert-butyl 5-[(1-ethylsulfonylpiperidin-4-yl)methylcarbamoyl]-1-propan-2-ylisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[(1-ethylsulfonylpiperidin-4-yl)methylcarbamoyl]-1-propan-2-ylisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[(1-ethylsulfonylpiperidin-4-yl)methylcarbamoyl]-1-propan-2-ylisoindole-2-carboxylate is CCS(=O)(=O)N1CCC(CNC(=O)c2ccc3c(C(C)C)n(C(=O)OC(C)(C)C)cc3c2)CC1.
What is the InChIKey of tert-butyl 5-[(1-ethylsulfonylpiperidin-4-yl)methylcarbamoyl]-1-propan-2-ylisoindole-2-carboxylate?
The InChIKey is VPBPQUQJCUJHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O5S/c1-7-34(31,32)27-12-10-18(11-13-27)15-26-23(29)19-8-9-21-20(14-19)16-28(22(21)17(2)3)24(30)33-25(4,5)6/h8-9,14,16-18H,7,10-13,15H2,1-6H3,(H,26,29).
What are the key properties of tert-butyl 5-[(1-ethylsulfonylpiperidin-4-yl)methylcarbamoyl]-1-propan-2-ylisoindole-2-carboxylate?
tert-butyl 5-[(1-ethylsulfonylpiperidin-4-yl)methylcarbamoyl]-1-propan-2-ylisoindole-2-carboxylate has a molecular weight of 491.65 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(1-ethylsulfonylpiperidin-4-yl)methylcarbamoyl]-1-propan-2-ylisoindole-2-carboxylate is sourced from PubChem (CID 121303556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).