tert-butyl 4-(1-hydroxy-6-nitro-5-propan-2-yloxyisoindol-2-yl)piperidine-1-carboxylate

C21H29N3O6 — CID 91009823

IUPACtert-butyl 4-(1-hydroxy-6-nitro-5-propan-2-yloxyisoindol-2-yl)piperidine-1-carboxylate
SMILESCC(C)Oc1cc2cn(C3CCN(C(=O)OC(C)(C)C)CC3)c(O)c2cc1[N+](=O)[O-]
InChIInChI=1S/C21H29N3O6/c1-13(2)29-18-10-14-12-23(19(25)16(14)11-17(18)24(27)28)15-6-8-22(9-7-15)20(26)30-21(3,4)5/h10-13,15,25H,6-9H2,1-5H3
InChIKeyQOMWXVTXIVNKND-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.61
Rot. Bonds4

About tert-butyl 4-(1-hydroxy-6-nitro-5-propan-2-yloxyisoindol-2-yl)piperidine-1-carboxylate

tert-butyl 4-(1-hydroxy-6-nitro-5-propan-2-yloxyisoindol-2-yl)piperidine-1-carboxylate (PubChem CID 91009823) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is tert-butyl 4-(1-hydroxy-6-nitro-5-propan-2-yloxyisoindol-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-hydroxy-6-nitro-5-propan-2-yloxyisoindol-2-yl)piperidine-1-carboxylate
PubChem CID91009823
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Nametert-butyl 4-(1-hydroxy-6-nitro-5-propan-2-yloxyisoindol-2-yl)piperidine-1-carboxylate
SMILESCC(C)Oc1cc2cn(C3CCN(C(=O)OC(C)(C)C)CC3)c(O)c2cc1[N+](=O)[O-]
InChIInChI=1S/C21H29N3O6/c1-13(2)29-18-10-14-12-23(19(25)16(14)11-17(18)24(27)28)15-6-8-22(9-7-15)20(26)30-21(3,4)5/h10-13,15,25H,6-9H2,1-5H3
InChIKeyQOMWXVTXIVNKND-UHFFFAOYSA-N
XLogP4.61
TPSA107.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.61
H-Bond Donors ≤ 51
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'}

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Related Compounds

tert-butyl 4-(1-hydroxy-5-nitro-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 59764484
tert-butyl 4-(6-amino-5-fluoro-1-hydroxyisoindol-2-yl)piperidine-1-carboxylate
CID 123927193
tert-butyl 4-[(2-ethenyl-5-nitro-4-propan-2-yloxybenzoyl)amino]piperidine-1-carboxylate
CID 59764542
tert-butyl 4-(3-cyano-5-nitroindol-1-yl)piperidine-1-carboxylate
CID 86708640
tert-butyl 4-(5-amino-6-propan-2-yloxyindazol-2-yl)piperidine-1-carboxylate
CID 166536702
tert-butyl 4-[1-(2-acetyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 168874453
tert-butyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 56777238
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
tert-butyl 4-(4-hydroxy-3-iodo-5-nitrophenyl)piperidine-1-carboxylate
CID 171408597
tert-butyl 4-(3-ethoxy-4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 171524613
tert-butyl 2-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 71133767
tert-butyl 4-[5-nitro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)indazol-2-yl]piperidine-1-carboxylate
CID 170740910

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-hydroxy-6-nitro-5-propan-2-yloxyisoindol-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-hydroxy-6-nitro-5-propan-2-yloxyisoindol-2-yl)piperidine-1-carboxylate (CID 91009823) is tert-butyl 4-(1-hydroxy-6-nitro-5-propan-2-yloxyisoindol-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-hydroxy-6-nitro-5-propan-2-yloxyisoindol-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-hydroxy-6-nitro-5-propan-2-yloxyisoindol-2-yl)piperidine-1-carboxylate is CC(C)Oc1cc2cn(C3CCN(C(=O)OC(C)(C)C)CC3)c(O)c2cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 4-(1-hydroxy-6-nitro-5-propan-2-yloxyisoindol-2-yl)piperidine-1-carboxylate?
The InChIKey is QOMWXVTXIVNKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6/c1-13(2)29-18-10-14-12-23(19(25)16(14)11-17(18)24(27)28)15-6-8-22(9-7-15)20(26)30-21(3,4)5/h10-13,15,25H,6-9H2,1-5H3.
What are the key properties of tert-butyl 4-(1-hydroxy-6-nitro-5-propan-2-yloxyisoindol-2-yl)piperidine-1-carboxylate?
tert-butyl 4-(1-hydroxy-6-nitro-5-propan-2-yloxyisoindol-2-yl)piperidine-1-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-hydroxy-6-nitro-5-propan-2-yloxyisoindol-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 91009823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).