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

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

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Related Compounds

tert-butyl 4-[4-(3-aminopiperidin-4-yl)benzoyl]piperazine-1-carboxylate
CID 134321946
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]benzenesulfonic acid
CID 171488527
tert-butyl 4-(4-propylbenzoyl)piperazine-1-carboxylate
CID 52755296
[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-1-carbonyl]phenoxy]boronic acid
CID 142768019
tert-butyl (3S,4R)-3-amino-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 39872120
tert-butyl (3R,4S)-4-amino-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 58356142
tert-butyl 4-(4-carbamothioylphenyl)piperidine-1-carboxylate
CID 172570363
(2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]propanoic acid
CID 21345433
tert-butyl (3S,4R)-3-amino-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 39872159
tert-butyl 4-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperazine-1-carboxylate
CID 41470918
tert-butyl 1,8-diazaspiro[4.5]decane-8-carboxylate
CID 25212666
tert-butyl 2-(4-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 163836171

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).