tert-butyl 4-[4-(3H-inden-1-yl)butanoyl]piperazine-1-carboxylate

C22H30N2O3 — CID 46231249

IUPACtert-butyl 4-[4-(3H-inden-1-yl)butanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCCC2=CCc3ccccc32)CC1
InChIInChI=1S/C22H30N2O3/c1-22(2,3)27-21(26)24-15-13-23(14-16-24)20(25)10-6-8-18-12-11-17-7-4-5-9-19(17)18/h4-5,7,9,12H,6,8,10-11,13-16H2,1-3H3
InChIKeyRMTVWNFPNFHYQA-UHFFFAOYSA-N
MW370.49 g/mol
LogP3.88
Rot. Bonds4

About tert-butyl 4-[4-(3H-inden-1-yl)butanoyl]piperazine-1-carboxylate

tert-butyl 4-[4-(3H-inden-1-yl)butanoyl]piperazine-1-carboxylate (PubChem CID 46231249) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is tert-butyl 4-[4-(3H-inden-1-yl)butanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3H-inden-1-yl)butanoyl]piperazine-1-carboxylate
PubChem CID46231249
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Nametert-butyl 4-[4-(3H-inden-1-yl)butanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCCC2=CCc3ccccc32)CC1
InChIInChI=1S/C22H30N2O3/c1-22(2,3)27-21(26)24-15-13-23(14-16-24)20(25)10-6-8-18-12-11-17-7-4-5-9-19(17)18/h4-5,7,9,12H,6,8,10-11,13-16H2,1-3H3
InChIKeyRMTVWNFPNFHYQA-UHFFFAOYSA-N
XLogP3.88
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3H-inden-1-yl)butanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3H-inden-1-yl)butanoyl]piperazine-1-carboxylate (CID 46231249) is tert-butyl 4-[4-(3H-inden-1-yl)butanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3H-inden-1-yl)butanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3H-inden-1-yl)butanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)CCCC2=CCc3ccccc32)CC1.
What is the InChIKey of tert-butyl 4-[4-(3H-inden-1-yl)butanoyl]piperazine-1-carboxylate?
The InChIKey is RMTVWNFPNFHYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-22(2,3)27-21(26)24-15-13-23(14-16-24)20(25)10-6-8-18-12-11-17-7-4-5-9-19(17)18/h4-5,7,9,12H,6,8,10-11,13-16H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(3H-inden-1-yl)butanoyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(3H-inden-1-yl)butanoyl]piperazine-1-carboxylate has a molecular weight of 370.49 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3H-inden-1-yl)butanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 46231249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).