tert-butyl 3-(4-amino-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate

C18H25N3O3 — CID 68951813

IUPACtert-butyl 3-(4-amino-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(N2Cc3cccc(N)c3C2=O)C1
InChIInChI=1S/C18H25N3O3/c1-18(2,3)24-17(23)20-9-5-7-13(11-20)21-10-12-6-4-8-14(19)15(12)16(21)22/h4,6,8,13H,5,7,9-11,19H2,1-3H3
InChIKeyXQLZPZGWKBHXNC-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.62
Rot. Bonds1

About tert-butyl 3-(4-amino-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate

tert-butyl 3-(4-amino-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate (PubChem CID 68951813) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is tert-butyl 3-(4-amino-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-amino-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
PubChem CID68951813
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Nametert-butyl 3-(4-amino-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(N2Cc3cccc(N)c3C2=O)C1
InChIInChI=1S/C18H25N3O3/c1-18(2,3)24-17(23)20-9-5-7-13(11-20)21-10-12-6-4-8-14(19)15(12)16(21)22/h4,6,8,13H,5,7,9-11,19H2,1-3H3
InChIKeyXQLZPZGWKBHXNC-UHFFFAOYSA-N
XLogP2.62
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 138621599
tert-butyl 3-(7-oxo-5H-pyrrolo[3,4-d]pyrimidin-6-yl)piperidine-1-carboxylate
CID 138622089
tert-butyl 3-(6-cyano-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 138621851
tert-butyl (3S)-3-(6-cyano-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 138621853
tert-butyl 3-(4-amino-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 168698716
tert-butyl (3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidine-1-carboxylate
CID 118114841
tert-butyl 3-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate
CID 118114997
tert-butyl 3-(2-oxoimidazolidin-1-yl)piperidine-1-carboxylate
CID 118114407
tert-butyl 3-(4-ethenyl-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 168683488
tert-butyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)azepane-1-carboxylate
CID 155109001
tert-butyl 3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 138622116
tert-butyl (3S)-3-[(3S,4S)-3,4-dimethyl-2,5-dioxopyrrolidin-1-yl]piperidine-1-carboxylate
CID 138622117

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-amino-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-amino-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate (CID 68951813) is tert-butyl 3-(4-amino-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-amino-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-amino-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(N2Cc3cccc(N)c3C2=O)C1.
What is the InChIKey of tert-butyl 3-(4-amino-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate?
The InChIKey is XQLZPZGWKBHXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-18(2,3)24-17(23)20-9-5-7-13(11-20)21-10-12-6-4-8-14(19)15(12)16(21)22/h4,6,8,13H,5,7,9-11,19H2,1-3H3.
What are the key properties of tert-butyl 3-(4-amino-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate?
tert-butyl 3-(4-amino-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate has a molecular weight of 331.42 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-amino-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 68951813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).