tert-butyl N-[1-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate

C26H37N3O3 — CID 56524857

IUPACtert-butyl N-[1-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate
SMILESCc1cc(C(=O)CN2CCC(NC(=O)OC(C)(C)C)CC2)c(C)n1CCc1ccccc1
InChIInChI=1S/C26H37N3O3/c1-19-17-23(20(2)29(19)16-11-21-9-7-6-8-10-21)24(30)18-28-14-12-22(13-15-28)27-25(31)32-26(3,4)5/h6-10,17,22H,11-16,18H2,1-5H3,(H,27,31)
InChIKeyJPCKIQPBCVNOKO-UHFFFAOYSA-N
MW439.60 g/mol
LogP4.52
Rot. Bonds7

About tert-butyl N-[1-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate (PubChem CID 56524857) has the molecular formula C26H37N3O3 and a molecular weight of 439.60 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate
PubChem CID56524857
Molecular FormulaC26H37N3O3
Molecular Weight439.60 g/mol
Exact Mass439.28
IUPAC Nametert-butyl N-[1-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate
SMILESCc1cc(C(=O)CN2CCC(NC(=O)OC(C)(C)C)CC2)c(C)n1CCc1ccccc1
InChIInChI=1S/C26H37N3O3/c1-19-17-23(20(2)29(19)16-11-21-9-7-6-8-10-21)24(30)18-28-14-12-22(13-15-28)27-25(31)32-26(3,4)5/h6-10,17,22H,11-16,18H2,1-5H3,(H,27,31)
InChIKeyJPCKIQPBCVNOKO-UHFFFAOYSA-N
XLogP4.52
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 9442858
1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-thiomorpholin-4-ylethanone
CID 56524842
2-[4-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78817641
tert-butyl N-[1-[2-(4-methylphenyl)ethyl]piperidin-4-yl]carbamate
CID 53328337
N-[1-[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]piperidin-4-yl]benzamide
CID 33108267
tert-butyl N-[1-[2-(4-methylphenyl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771205
tert-butyl N-[[1-(2-phenylethyl)pyrrolidin-3-yl]amino]carbamate
CID 107237024
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
tert-butyl N-[1-[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate
CID 56524848
tert-butyl N-[[3-[[[1-(2-phenylethyl)piperidin-4-yl]amino]methyl]phenyl]methyl]carbamate
CID 53324839
tert-butyl N-[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771206
tert-butyl N-[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771208

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate (CID 56524857) is tert-butyl N-[1-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate is Cc1cc(C(=O)CN2CCC(NC(=O)OC(C)(C)C)CC2)c(C)n1CCc1ccccc1.
What is the InChIKey of tert-butyl N-[1-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate?
The InChIKey is JPCKIQPBCVNOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O3/c1-19-17-23(20(2)29(19)16-11-21-9-7-6-8-10-21)24(30)18-28-14-12-22(13-15-28)27-25(31)32-26(3,4)5/h6-10,17,22H,11-16,18H2,1-5H3,(H,27,31).
What are the key properties of tert-butyl N-[1-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate has a molecular weight of 439.60 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 56524857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).