tert-butyl 4-(2,3-dihydro-1H-isoindol-5-yl)piperazine-1-carboxylate

C17H25N3O2 — CID 146454443

IUPACtert-butyl 4-(2,3-dihydro-1H-isoindol-5-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3c(c2)CNC3)CC1
InChIInChI=1S/C17H25N3O2/c1-17(2,3)22-16(21)20-8-6-19(7-9-20)15-5-4-13-11-18-12-14(13)10-15/h4-5,10,18H,6-9,11-12H2,1-3H3
InChIKeyCLOJUQREQJNDQT-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.35
Rot. Bonds1

About tert-butyl 4-(2,3-dihydro-1H-isoindol-5-yl)piperazine-1-carboxylate

tert-butyl 4-(2,3-dihydro-1H-isoindol-5-yl)piperazine-1-carboxylate (PubChem CID 146454443) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is tert-butyl 4-(2,3-dihydro-1H-isoindol-5-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2,3-dihydro-1H-isoindol-5-yl)piperazine-1-carboxylate
PubChem CID146454443
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Nametert-butyl 4-(2,3-dihydro-1H-isoindol-5-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3c(c2)CNC3)CC1
InChIInChI=1S/C17H25N3O2/c1-17(2,3)22-16(21)20-8-6-19(7-9-20)15-5-4-13-11-18-12-14(13)10-15/h4-5,10,18H,6-9,11-12H2,1-3H3
InChIKeyCLOJUQREQJNDQT-UHFFFAOYSA-N
XLogP2.35
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
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tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
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tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-[1-(oxomethylidene)-2,3-dihydroinden-5-yl]piperazine-1-carboxylate
CID 141447741
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
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tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
CID 67388604
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974
tert-butyl 4-[(4R,10bS)-4-methyl-1,2,3,4,6,10b-hexahydropyrazino[2,1-a]isoindol-8-yl]piperazine-1-carboxylate
CID 146271615

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,3-dihydro-1H-isoindol-5-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2,3-dihydro-1H-isoindol-5-yl)piperazine-1-carboxylate (CID 146454443) is tert-butyl 4-(2,3-dihydro-1H-isoindol-5-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2,3-dihydro-1H-isoindol-5-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2,3-dihydro-1H-isoindol-5-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc3c(c2)CNC3)CC1.
What is the InChIKey of tert-butyl 4-(2,3-dihydro-1H-isoindol-5-yl)piperazine-1-carboxylate?
The InChIKey is CLOJUQREQJNDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-17(2,3)22-16(21)20-8-6-19(7-9-20)15-5-4-13-11-18-12-14(13)10-15/h4-5,10,18H,6-9,11-12H2,1-3H3.
What are the key properties of tert-butyl 4-(2,3-dihydro-1H-isoindol-5-yl)piperazine-1-carboxylate?
tert-butyl 4-(2,3-dihydro-1H-isoindol-5-yl)piperazine-1-carboxylate has a molecular weight of 303.41 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,3-dihydro-1H-isoindol-5-yl)piperazine-1-carboxylate is sourced from PubChem (CID 146454443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).