tert-butyl 4-[2-(2-phenylethylcarbamoyl)indiginan-1-yl]piperazine-1-carboxylate

C23H36InN3O3 — CID 140508411

IUPACtert-butyl 4-[2-(2-phenylethylcarbamoyl)indiginan-1-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN([In]2CCCCC2C(=O)NCCc2ccccc2)CC1
InChIInChI=1S/C14H19NO.C9H17N2O2.In/c1-2-3-5-10-14(16)15-12-11-13-8-6-4-7-9-13;1-9(2,3)13-8(12)11-6-4-10-5-7-11;/h4,6-10H,1-3,5,11-12H2,(H,15,16);4-7H2,1-3H3;/q;-1;+1
InChIKeyLUFMRNAAPRTRSC-UHFFFAOYSA-N
MW517.38 g/mol
LogP3.44
Rot. Bonds5

About tert-butyl 4-[2-(2-phenylethylcarbamoyl)indiginan-1-yl]piperazine-1-carboxylate

tert-butyl 4-[2-(2-phenylethylcarbamoyl)indiginan-1-yl]piperazine-1-carboxylate (PubChem CID 140508411) has the molecular formula C23H36InN3O3 and a molecular weight of 517.38 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-phenylethylcarbamoyl)indiginan-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2-phenylethylcarbamoyl)indiginan-1-yl]piperazine-1-carboxylate
PubChem CID140508411
Molecular FormulaC23H36InN3O3
Molecular Weight517.38 g/mol
Exact Mass517.18
IUPAC Nametert-butyl 4-[2-(2-phenylethylcarbamoyl)indiginan-1-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN([In]2CCCCC2C(=O)NCCc2ccccc2)CC1
InChIInChI=1S/C14H19NO.C9H17N2O2.In/c1-2-3-5-10-14(16)15-12-11-13-8-6-4-7-9-13;1-9(2,3)13-8(12)11-6-4-10-5-7-11;/h4,6-10H,1-3,5,11-12H2,(H,15,16);4-7H2,1-3H3;/q;-1;+1
InChIKeyLUFMRNAAPRTRSC-UHFFFAOYSA-N
XLogP3.44
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.38
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl 4-[3-(2-phenylethoxy)propylcarbamoyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-phenylethylcarbamoyl)indiginan-1-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2-phenylethylcarbamoyl)indiginan-1-yl]piperazine-1-carboxylate (CID 140508411) is tert-butyl 4-[2-(2-phenylethylcarbamoyl)indiginan-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2-phenylethylcarbamoyl)indiginan-1-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2-phenylethylcarbamoyl)indiginan-1-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN([In]2CCCCC2C(=O)NCCc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[2-(2-phenylethylcarbamoyl)indiginan-1-yl]piperazine-1-carboxylate?
The InChIKey is LUFMRNAAPRTRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO.C9H17N2O2.In/c1-2-3-5-10-14(16)15-12-11-13-8-6-4-7-9-13;1-9(2,3)13-8(12)11-6-4-10-5-7-11;/h4,6-10H,1-3,5,11-12H2,(H,15,16);4-7H2,1-3H3;/q;-1;+1.
What are the key properties of tert-butyl 4-[2-(2-phenylethylcarbamoyl)indiginan-1-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-(2-phenylethylcarbamoyl)indiginan-1-yl]piperazine-1-carboxylate has a molecular weight of 517.38 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2-phenylethylcarbamoyl)indiginan-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 140508411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).