tert-butyl 4-(1-hydroxy-5-nitro-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl)piperidine-1-carboxylate

C21H29N3O7 — CID 59764484

IUPACtert-butyl 4-(1-hydroxy-5-nitro-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl)piperidine-1-carboxylate
SMILESCC(C)Oc1cc2c(cc1[N+](=O)[O-])C(=O)N(C1CCN(C(=O)OC(C)(C)C)CC1)C2O
InChIInChI=1S/C21H29N3O7/c1-12(2)30-17-11-15-14(10-16(17)24(28)29)18(25)23(19(15)26)13-6-8-22(9-7-13)20(27)31-21(3,4)5/h10-13,19,26H,6-9H2,1-5H3
InChIKeyCNJXQQFPHZUSJR-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.23
Rot. Bonds4

About tert-butyl 4-(1-hydroxy-5-nitro-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl)piperidine-1-carboxylate

tert-butyl 4-(1-hydroxy-5-nitro-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl)piperidine-1-carboxylate (PubChem CID 59764484) has the molecular formula C21H29N3O7 and a molecular weight of 435.48 g/mol. Its IUPAC name is tert-butyl 4-(1-hydroxy-5-nitro-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-hydroxy-5-nitro-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl)piperidine-1-carboxylate
PubChem CID59764484
Molecular FormulaC21H29N3O7
Molecular Weight435.48 g/mol
Exact Mass435.20
IUPAC Nametert-butyl 4-(1-hydroxy-5-nitro-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl)piperidine-1-carboxylate
SMILESCC(C)Oc1cc2c(cc1[N+](=O)[O-])C(=O)N(C1CCN(C(=O)OC(C)(C)C)CC1)C2O
InChIInChI=1S/C21H29N3O7/c1-12(2)30-17-11-15-14(10-16(17)24(28)29)18(25)23(19(15)26)13-6-8-22(9-7-13)20(27)31-21(3,4)5/h10-13,19,26H,6-9H2,1-5H3
InChIKeyCNJXQQFPHZUSJR-UHFFFAOYSA-N
XLogP3.23
TPSA122.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.23
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'}

Analyze tert-butyl 4-(1-hydroxy-5-nitro-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl)piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-(1-hydroxy-6-nitro-5-propan-2-yloxyisoindol-2-yl)piperidine-1-carboxylate
CID 91009823
tert-butyl 4-[(2-ethenyl-5-nitro-4-propan-2-yloxybenzoyl)amino]piperidine-1-carboxylate
CID 59764542
tert-butyl 2-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 71133767
tert-butyl 4-[1-(2-acetyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 168874453
tert-butyl 4-[2-methyl-4-(methylamino)-5-propan-2-yloxyphenyl]piperidine-1-carboxylate
CID 125396711
tert-butyl (2S,6R)-2,6-dimethyl-4-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 138678730
tert-butyl 4-(3-nitro-4-sulfanylphenyl)piperazine-1-carboxylate
CID 135198671
tert-butyl 4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 58071495
tert-butyl 3-(4-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate
CID 75993955
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl 3-[[4-[1-(2-cyclopropyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 166095537
tert-butyl 4-[(1R)-1-[methyl-(3-methyl-4-nitrophenyl)sulfonylamino]ethyl]piperidine-1-carboxylate
CID 167339874

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-hydroxy-5-nitro-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-hydroxy-5-nitro-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl)piperidine-1-carboxylate (CID 59764484) is tert-butyl 4-(1-hydroxy-5-nitro-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-hydroxy-5-nitro-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-hydroxy-5-nitro-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl)piperidine-1-carboxylate is CC(C)Oc1cc2c(cc1[N+](=O)[O-])C(=O)N(C1CCN(C(=O)OC(C)(C)C)CC1)C2O.
What is the InChIKey of tert-butyl 4-(1-hydroxy-5-nitro-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl)piperidine-1-carboxylate?
The InChIKey is CNJXQQFPHZUSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O7/c1-12(2)30-17-11-15-14(10-16(17)24(28)29)18(25)23(19(15)26)13-6-8-22(9-7-13)20(27)31-21(3,4)5/h10-13,19,26H,6-9H2,1-5H3.
What are the key properties of tert-butyl 4-(1-hydroxy-5-nitro-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl)piperidine-1-carboxylate?
tert-butyl 4-(1-hydroxy-5-nitro-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl)piperidine-1-carboxylate has a molecular weight of 435.48 g/mol, XLogP of 3.23, 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-5-nitro-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 59764484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).