tert-butyl 4-[4-(3-amino-1-azaspiro[5.10]hexadecan-4-yl)benzoyl]piperazine-1-carboxylate

C31H50N4O3 — CID 139435400

IUPACtert-butyl 4-[4-(3-amino-1-azaspiro[5.10]hexadecan-4-yl)benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(C3CC4(CCCCCCCCCC4)NCC3N)cc2)CC1
InChIInChI=1S/C31H50N4O3/c1-30(2,3)38-29(37)35-20-18-34(19-21-35)28(36)25-14-12-24(13-15-25)26-22-31(33-23-27(26)32)16-10-8-6-4-5-7-9-11-17-31/h12-15,26-27,33H,4-11,16-23,32H2,1-3H3
InChIKeySDJPXNQWEPHUHF-UHFFFAOYSA-N
MW526.77 g/mol
LogP5.44
Rot. Bonds2

About tert-butyl 4-[4-(3-amino-1-azaspiro[5.10]hexadecan-4-yl)benzoyl]piperazine-1-carboxylate

tert-butyl 4-[4-(3-amino-1-azaspiro[5.10]hexadecan-4-yl)benzoyl]piperazine-1-carboxylate (PubChem CID 139435400) has the molecular formula C31H50N4O3 and a molecular weight of 526.77 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-amino-1-azaspiro[5.10]hexadecan-4-yl)benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-amino-1-azaspiro[5.10]hexadecan-4-yl)benzoyl]piperazine-1-carboxylate
PubChem CID139435400
Molecular FormulaC31H50N4O3
Molecular Weight526.77 g/mol
Exact Mass526.39
IUPAC Nametert-butyl 4-[4-(3-amino-1-azaspiro[5.10]hexadecan-4-yl)benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(C3CC4(CCCCCCCCCC4)NCC3N)cc2)CC1
InChIInChI=1S/C31H50N4O3/c1-30(2,3)38-29(37)35-20-18-34(19-21-35)28(36)25-14-12-24(13-15-25)26-22-31(33-23-27(26)32)16-10-8-6-4-5-7-9-11-17-31/h12-15,26-27,33H,4-11,16-23,32H2,1-3H3
InChIKeySDJPXNQWEPHUHF-UHFFFAOYSA-N
XLogP5.44
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.77
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-amino-1-azaspiro[5.10]hexadecan-4-yl)benzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-amino-1-azaspiro[5.10]hexadecan-4-yl)benzoyl]piperazine-1-carboxylate (CID 139435400) is tert-butyl 4-[4-(3-amino-1-azaspiro[5.10]hexadecan-4-yl)benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-amino-1-azaspiro[5.10]hexadecan-4-yl)benzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-amino-1-azaspiro[5.10]hexadecan-4-yl)benzoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(C3CC4(CCCCCCCCCC4)NCC3N)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-(3-amino-1-azaspiro[5.10]hexadecan-4-yl)benzoyl]piperazine-1-carboxylate?
The InChIKey is SDJPXNQWEPHUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N4O3/c1-30(2,3)38-29(37)35-20-18-34(19-21-35)28(36)25-14-12-24(13-15-25)26-22-31(33-23-27(26)32)16-10-8-6-4-5-7-9-11-17-31/h12-15,26-27,33H,4-11,16-23,32H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(3-amino-1-azaspiro[5.10]hexadecan-4-yl)benzoyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(3-amino-1-azaspiro[5.10]hexadecan-4-yl)benzoyl]piperazine-1-carboxylate has a molecular weight of 526.77 g/mol, XLogP of 5.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-amino-1-azaspiro[5.10]hexadecan-4-yl)benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 139435400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).