tert-butyl N-[6-[(1-tridecanoylpiperidine-2-carbonyl)amino]hexyl]carbamate

C30H57N3O4 — CID 69287176

IUPACtert-butyl N-[6-[(1-tridecanoylpiperidine-2-carbonyl)amino]hexyl]carbamate
SMILESCCCCCCCCCCCCC(=O)N1CCCCC1C(=O)NCCCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C30H57N3O4/c1-5-6-7-8-9-10-11-12-13-16-22-27(34)33-25-20-17-21-26(33)28(35)31-23-18-14-15-19-24-32-29(36)37-30(2,3)4/h26H,5-25H2,1-4H3,(H,31,35)(H,32,36)
InChIKeyJYLMYGXKPLBPFJ-UHFFFAOYSA-N
MW523.80 g/mol
LogP6.88
Rot. Bonds19

About tert-butyl N-[6-[(1-tridecanoylpiperidine-2-carbonyl)amino]hexyl]carbamate

tert-butyl N-[6-[(1-tridecanoylpiperidine-2-carbonyl)amino]hexyl]carbamate (PubChem CID 69287176) has the molecular formula C30H57N3O4 and a molecular weight of 523.80 g/mol. Its IUPAC name is tert-butyl N-[6-[(1-tridecanoylpiperidine-2-carbonyl)amino]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[(1-tridecanoylpiperidine-2-carbonyl)amino]hexyl]carbamate
PubChem CID69287176
Molecular FormulaC30H57N3O4
Molecular Weight523.80 g/mol
Exact Mass523.43
IUPAC Nametert-butyl N-[6-[(1-tridecanoylpiperidine-2-carbonyl)amino]hexyl]carbamate
SMILESCCCCCCCCCCCCC(=O)N1CCCCC1C(=O)NCCCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C30H57N3O4/c1-5-6-7-8-9-10-11-12-13-16-22-27(34)33-25-20-17-21-26(33)28(35)31-23-18-14-15-19-24-32-29(36)37-30(2,3)4/h26H,5-25H2,1-4H3,(H,31,35)(H,32,36)
InChIKeyJYLMYGXKPLBPFJ-UHFFFAOYSA-N
XLogP6.88
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.80
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(5-aminopentyl)-1-hexanoylpiperidine-2-carboxamide
CID 69288781
N-(6-aminohexyl)-1-tridecanoylpiperidine-2-carboxamide
CID 23503497
tert-butyl 2-(octylcarbamoyl)azepane-1-carboxylate
CID 21019257
(2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylcarbamoyl]piperidine-1-carboxylic acid
CID 148549312
(2S)-N-(3-aminopropyl)-1-undecanoylpiperidine-2-carboxamide
CID 69288111
tert-butyl (2R)-2-(octylcarbamoyl)piperidine-1-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 160831037
N-(3-aminopropyl)-1-nonanoylpyrrolidine-2-carboxamide
CID 23503481
(2R)-N-(3-aminopropyl)-1-nonanoylpiperidine-2-carboxamide;(2S)-N-(3-aminopropyl)-1-nonanoylpiperidine-2-carboxamide;(2R)-1-octanoylpiperidine-2-carboxylic acid;pentane-1,5-diamine
CID 172840576
4-[(2S)-2-(heptylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 177401616
tert-butyl (2S)-2-(hexylcarbamoyl)azetidine-1-carboxylate
CID 58606947
N-[6-oxo-5-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]heptyl]-1-tetradecanoylpyrrolidine-2-carboxamide
CID 152904698
tert-butyl (2S)-2-[[6-(diethylamino)-6-oxohexyl]carbamoyl]pyrrolidine-1-carboxylate
CID 132529318

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[(1-tridecanoylpiperidine-2-carbonyl)amino]hexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[(1-tridecanoylpiperidine-2-carbonyl)amino]hexyl]carbamate (CID 69287176) is tert-butyl N-[6-[(1-tridecanoylpiperidine-2-carbonyl)amino]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[(1-tridecanoylpiperidine-2-carbonyl)amino]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[(1-tridecanoylpiperidine-2-carbonyl)amino]hexyl]carbamate is CCCCCCCCCCCCC(=O)N1CCCCC1C(=O)NCCCCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[6-[(1-tridecanoylpiperidine-2-carbonyl)amino]hexyl]carbamate?
The InChIKey is JYLMYGXKPLBPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H57N3O4/c1-5-6-7-8-9-10-11-12-13-16-22-27(34)33-25-20-17-21-26(33)28(35)31-23-18-14-15-19-24-32-29(36)37-30(2,3)4/h26H,5-25H2,1-4H3,(H,31,35)(H,32,36).
What are the key properties of tert-butyl N-[6-[(1-tridecanoylpiperidine-2-carbonyl)amino]hexyl]carbamate?
tert-butyl N-[6-[(1-tridecanoylpiperidine-2-carbonyl)amino]hexyl]carbamate has a molecular weight of 523.80 g/mol, XLogP of 6.88, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[(1-tridecanoylpiperidine-2-carbonyl)amino]hexyl]carbamate is sourced from PubChem (CID 69287176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).