tert-butyl N-[2-[[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate

C22H27N5O8 — CID 108916751

IUPACtert-butyl N-[2-[[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NC1CCN(C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CC1
InChIInChI=1S/C22H27N5O8/c1-22(2,3)35-21(32)23-11-17(28)24-13-6-8-25(9-7-13)18(29)12-26-19(30)15-5-4-14(27(33)34)10-16(15)20(26)31/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,23,32)(H,24,28)
InChIKeyUUDJEJUEAKDIRY-UHFFFAOYSA-N
MW489.49 g/mol
LogP0.82
Rot. Bonds6

About tert-butyl N-[2-[[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate (PubChem CID 108916751) has the molecular formula C22H27N5O8 and a molecular weight of 489.49 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate
PubChem CID108916751
Molecular FormulaC22H27N5O8
Molecular Weight489.49 g/mol
Exact Mass489.19
IUPAC Nametert-butyl N-[2-[[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NC1CCN(C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CC1
InChIInChI=1S/C22H27N5O8/c1-22(2,3)35-21(32)23-11-17(28)24-13-6-8-25(9-7-13)18(29)12-26-19(30)15-5-4-14(27(33)34)10-16(15)20(26)31/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,23,32)(H,24,28)
InChIKeyUUDJEJUEAKDIRY-UHFFFAOYSA-N
XLogP0.82
TPSA168.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[4-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]anilino]-2-oxoethyl]carbamate
CID 108916984
tert-butyl N-[2-[3-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917184
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 2706933
tert-butyl N-[2-[[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamate
CID 108916401
N-[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]pyrazine-2-carboxamide
CID 108557417
2,2,2-trifluoro-N-[[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]methyl]acetamide
CID 108932792
5-nitro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione
CID 2706931
2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]acetamide
CID 108556047
tert-butyl N-[2-[4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-2-oxoethyl]carbamate
CID 108916985
2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 9490977
tert-butyl N-[2-[4-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108916710
2-methylpropyl 4-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carboxylate
CID 108569641

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate (CID 108916751) is tert-butyl N-[2-[[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)NC1CCN(C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CC1.
What is the InChIKey of tert-butyl N-[2-[[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is UUDJEJUEAKDIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O8/c1-22(2,3)35-21(32)23-11-17(28)24-13-6-8-25(9-7-13)18(29)12-26-19(30)15-5-4-14(27(33)34)10-16(15)20(26)31/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,23,32)(H,24,28).
What are the key properties of tert-butyl N-[2-[[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 489.49 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108916751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).