tert-butyl N-[[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-4-nitrophenyl]methyl]carbamate

C18H22N4O7 — CID 172602571

IUPACtert-butyl N-[[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-4-nitrophenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc([N+](=O)[O-])c(C(=O)NC2CCC(=O)NC2=O)c1
InChIInChI=1S/C18H22N4O7/c1-18(2,3)29-17(26)19-9-10-4-6-13(22(27)28)11(8-10)15(24)20-12-5-7-14(23)21-16(12)25/h4,6,8,12H,5,7,9H2,1-3H3,(H,19,26)(H,20,24)(H,21,23,25)
InChIKeyBMWGSMNZGNRQPO-UHFFFAOYSA-N
MW406.40 g/mol
LogP1.15
Rot. Bonds5

About tert-butyl N-[[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-4-nitrophenyl]methyl]carbamate

tert-butyl N-[[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-4-nitrophenyl]methyl]carbamate (PubChem CID 172602571) has the molecular formula C18H22N4O7 and a molecular weight of 406.40 g/mol. Its IUPAC name is tert-butyl N-[[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-4-nitrophenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-4-nitrophenyl]methyl]carbamate
PubChem CID172602571
Molecular FormulaC18H22N4O7
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Nametert-butyl N-[[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-4-nitrophenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc([N+](=O)[O-])c(C(=O)NC2CCC(=O)NC2=O)c1
InChIInChI=1S/C18H22N4O7/c1-18(2,3)29-17(26)19-9-10-4-6-13(22(27)28)11(8-10)15(24)20-12-5-7-14(23)21-16(12)25/h4,6,8,12H,5,7,9H2,1-3H3,(H,19,26)(H,20,24)(H,21,23,25)
InChIKeyBMWGSMNZGNRQPO-UHFFFAOYSA-N
XLogP1.15
TPSA156.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

methyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-nitrophenyl]acetate
CID 19698358
tert-butyl N-[[3-[(2,4-dioxocyclohexyl)carbamoyl]-4-[(E)-2-methoxyethenyl]phenyl]methyl]carbamate
CID 158499446
tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate
CID 22981317
tert-butyl N-[11-[4-[2-[(2,6-dioxopiperidin-3-yl)amino]-2-oxoethyl]anilino]-11-oxoundecyl]carbamate
CID 164817595
tert-butyl N-[2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3-methylbutyl]carbamate
CID 107442391
4-tert-butyl-N-(2,6-dioxopiperidin-3-yl)-2-methoxybenzamide
CID 156551077
tert-butyl 7-[[8-[(2,6-dioxopiperidin-3-yl)carbamoyl]quinolin-5-yl]amino]heptanoate
CID 163763783
N-(2,6-dioxopiperidin-3-yl)-2-ethyl-4-methoxybenzamide
CID 171788521
5-chloro-2-nitro-N-(6-oxopiperidin-3-yl)benzamide
CID 62896045
tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate
CID 174249930
N-[(3S)-2,6-dioxopiperidin-3-yl]-2-methoxybenzamide
CID 175838749
N-[(3R)-2,6-dioxopiperidin-3-yl]-2-methoxybenzamide
CID 165380137

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-4-nitrophenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-4-nitrophenyl]methyl]carbamate (CID 172602571) is tert-butyl N-[[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-4-nitrophenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-4-nitrophenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-4-nitrophenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc([N+](=O)[O-])c(C(=O)NC2CCC(=O)NC2=O)c1.
What is the InChIKey of tert-butyl N-[[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-4-nitrophenyl]methyl]carbamate?
The InChIKey is BMWGSMNZGNRQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O7/c1-18(2,3)29-17(26)19-9-10-4-6-13(22(27)28)11(8-10)15(24)20-12-5-7-14(23)21-16(12)25/h4,6,8,12H,5,7,9H2,1-3H3,(H,19,26)(H,20,24)(H,21,23,25).
What are the key properties of tert-butyl N-[[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-4-nitrophenyl]methyl]carbamate?
tert-butyl N-[[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-4-nitrophenyl]methyl]carbamate has a molecular weight of 406.40 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-4-nitrophenyl]methyl]carbamate is sourced from PubChem (CID 172602571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).