tert-butyl 2-(octylcarbamoyl)azepane-1-carboxylate

C20H38N2O3 — CID 21019257

IUPACtert-butyl 2-(octylcarbamoyl)azepane-1-carboxylate
SMILESCCCCCCCCNC(=O)C1CCCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H38N2O3/c1-5-6-7-8-9-12-15-21-18(23)17-14-11-10-13-16-22(17)19(24)25-20(2,3)4/h17H,5-16H2,1-4H3,(H,21,23)
InChIKeyJRBZJZGGEOYLPM-UHFFFAOYSA-N
MW354.54 g/mol
LogP4.64
Rot. Bonds8

About tert-butyl 2-(octylcarbamoyl)azepane-1-carboxylate

tert-butyl 2-(octylcarbamoyl)azepane-1-carboxylate (PubChem CID 21019257) has the molecular formula C20H38N2O3 and a molecular weight of 354.54 g/mol. Its IUPAC name is tert-butyl 2-(octylcarbamoyl)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(octylcarbamoyl)azepane-1-carboxylate
PubChem CID21019257
Molecular FormulaC20H38N2O3
Molecular Weight354.54 g/mol
Exact Mass354.29
IUPAC Nametert-butyl 2-(octylcarbamoyl)azepane-1-carboxylate
SMILESCCCCCCCCNC(=O)C1CCCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H38N2O3/c1-5-6-7-8-9-12-15-21-18(23)17-14-11-10-13-16-22(17)19(24)25-20(2,3)4/h17H,5-16H2,1-4H3,(H,21,23)
InChIKeyJRBZJZGGEOYLPM-UHFFFAOYSA-N
XLogP4.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-(octylcarbamoyl)piperidine-1-carboxylate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 160831037
tert-butyl (2S)-2-(hexylcarbamoyl)azetidine-1-carboxylate
CID 58606947
tert-butyl N-[6-[(1-tridecanoylpiperidine-2-carbonyl)amino]hexyl]carbamate
CID 69287176
tert-butyl (2S)-2-(4-aminobutylcarbamoyl)pyrrolidine-1-carboxylate
CID 102225545
tert-butyl (2S)-2-[[6-(diethylamino)-6-oxohexyl]carbamoyl]pyrrolidine-1-carboxylate
CID 132529318
(2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylcarbamoyl]piperidine-1-carboxylic acid
CID 148549312
tert-butyl 4-(heptylcarbamoyl)piperidine-1-carboxylate
CID 4268905
tert-butyl (2S)-2-[2-(methylamino)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 102225547
tert-butyl (2S)-2-[[(5S)-5-amino-6-methoxy-6-oxohexyl]carbamoyl]pyrrolidine-1-carboxylate
CID 11057426
tert-butyl 3-(pentylcarbamoyl)piperidine-1-carboxylate
CID 43176190
2-(dodecylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 67813916
tert-butyl (2R)-2-(3-methylbutylcarbamoyl)pyrrolidine-1-carboxylate
CID 70050480

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(octylcarbamoyl)azepane-1-carboxylate?
The IUPAC name of tert-butyl 2-(octylcarbamoyl)azepane-1-carboxylate (CID 21019257) is tert-butyl 2-(octylcarbamoyl)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(octylcarbamoyl)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 2-(octylcarbamoyl)azepane-1-carboxylate is CCCCCCCCNC(=O)C1CCCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(octylcarbamoyl)azepane-1-carboxylate?
The InChIKey is JRBZJZGGEOYLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2O3/c1-5-6-7-8-9-12-15-21-18(23)17-14-11-10-13-16-22(17)19(24)25-20(2,3)4/h17H,5-16H2,1-4H3,(H,21,23).
What are the key properties of tert-butyl 2-(octylcarbamoyl)azepane-1-carboxylate?
tert-butyl 2-(octylcarbamoyl)azepane-1-carboxylate has a molecular weight of 354.54 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(octylcarbamoyl)azepane-1-carboxylate is sourced from PubChem (CID 21019257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).