tert-butyl 4-(5-amino-2H-chromen-8-yl)piperazine-1-carboxylate

C18H25N3O3 — CID 169178187

IUPACtert-butyl 4-(5-amino-2H-chromen-8-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N)c3c2OCC=C3)CC1
InChIInChI=1S/C18H25N3O3/c1-18(2,3)24-17(22)21-10-8-20(9-11-21)15-7-6-14(19)13-5-4-12-23-16(13)15/h4-7H,8-12,19H2,1-3H3
InChIKeyIUOVEXCYNZTTBK-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.73
Rot. Bonds1

About tert-butyl 4-(5-amino-2H-chromen-8-yl)piperazine-1-carboxylate

tert-butyl 4-(5-amino-2H-chromen-8-yl)piperazine-1-carboxylate (PubChem CID 169178187) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is tert-butyl 4-(5-amino-2H-chromen-8-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-amino-2H-chromen-8-yl)piperazine-1-carboxylate
PubChem CID169178187
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Nametert-butyl 4-(5-amino-2H-chromen-8-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N)c3c2OCC=C3)CC1
InChIInChI=1S/C18H25N3O3/c1-18(2,3)24-17(22)21-10-8-20(9-11-21)15-7-6-14(19)13-5-4-12-23-16(13)15/h4-7H,8-12,19H2,1-3H3
InChIKeyIUOVEXCYNZTTBK-UHFFFAOYSA-N
XLogP2.73
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperazine-1-carboxylate
CID 86725408
tert-butyl 4-(4-amino-3-methylsulfinylphenyl)piperazine-1-carboxylate
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tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate
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tert-butyl 4-(4-methyl-3-pyridinyl)piperazine-1-carboxylate
CID 70570904

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-amino-2H-chromen-8-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-amino-2H-chromen-8-yl)piperazine-1-carboxylate (CID 169178187) is tert-butyl 4-(5-amino-2H-chromen-8-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-amino-2H-chromen-8-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-amino-2H-chromen-8-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(N)c3c2OCC=C3)CC1.
What is the InChIKey of tert-butyl 4-(5-amino-2H-chromen-8-yl)piperazine-1-carboxylate?
The InChIKey is IUOVEXCYNZTTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-18(2,3)24-17(22)21-10-8-20(9-11-21)15-7-6-14(19)13-5-4-12-23-16(13)15/h4-7H,8-12,19H2,1-3H3.
What are the key properties of tert-butyl 4-(5-amino-2H-chromen-8-yl)piperazine-1-carboxylate?
tert-butyl 4-(5-amino-2H-chromen-8-yl)piperazine-1-carboxylate has a molecular weight of 331.42 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-amino-2H-chromen-8-yl)piperazine-1-carboxylate is sourced from PubChem (CID 169178187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).