tert-butyl N-(7-oxoheptyl)-N-pentylcarbamate

C17H33NO3 — CID 59154295

IUPACtert-butyl N-(7-oxoheptyl)-N-pentylcarbamate
SMILESCCCCCN(CCCCCCC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C17H33NO3/c1-5-6-10-13-18(16(20)21-17(2,3)4)14-11-8-7-9-12-15-19/h15H,5-14H2,1-4H3
InChIKeyMFUFYYKUQIQBLY-UHFFFAOYSA-N
MW299.45 g/mol
LogP4.56
Rot. Bonds11

About tert-butyl N-(7-oxoheptyl)-N-pentylcarbamate

tert-butyl N-(7-oxoheptyl)-N-pentylcarbamate (PubChem CID 59154295) has the molecular formula C17H33NO3 and a molecular weight of 299.45 g/mol. Its IUPAC name is tert-butyl N-(7-oxoheptyl)-N-pentylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(7-oxoheptyl)-N-pentylcarbamate
PubChem CID59154295
Molecular FormulaC17H33NO3
Molecular Weight299.45 g/mol
Exact Mass299.25
IUPAC Nametert-butyl N-(7-oxoheptyl)-N-pentylcarbamate
SMILESCCCCCN(CCCCCCC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C17H33NO3/c1-5-6-10-13-18(16(20)21-17(2,3)4)14-11-8-7-9-12-15-19/h15H,5-14H2,1-4H3
InChIKeyMFUFYYKUQIQBLY-UHFFFAOYSA-N
XLogP4.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.45
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 4-(4-oxobutyl)piperidine-1-carboxylate
CID 10777405
Carbamic acid, N-methyl-N-(5-oxopentyl)-, 1,1-dimethylethyl ester
CID 118519664
Tert-butyl 2-(2-oxoethyl)piperidine-1-carboxylate
CID 10489483
tert-butyl (2R,6S)-2-formyl-6-methylpiperidine-1-carboxylate
CID 10878893
tert-butyl (2S,6S)-2-formyl-6-methylpiperidine-1-carboxylate
CID 11299119
tert-Butyl (2S)-2-(2-oxoethyl)piperidine-1-carboxylate
CID 11436105
tert-Butyl (2R)-2-(2-oxoethyl)piperidine-1-carboxylate
CID 11447497
Tert-butyl 2-(3-oxopropyl)pyrrolidine-1-carboxylate
CID 22500473
tert-butyl (2R,5S)-2-methyl-5-(3-oxopropyl)pyrrolidine-1-carboxylate
CID 10966668
tert-butyl (2R)-2-(9-oxononyl)pyrrolidine-1-carboxylate
CID 162403053
Tert-butyl 2-formyl-6-methylpiperidine-1-carboxylate
CID 10105149
Tert-butyl 2-formylazepane-1-carboxylate
CID 10421276

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(7-oxoheptyl)-N-pentylcarbamate?
The IUPAC name of tert-butyl N-(7-oxoheptyl)-N-pentylcarbamate (CID 59154295) is tert-butyl N-(7-oxoheptyl)-N-pentylcarbamate.
What is the SMILES notation for tert-butyl N-(7-oxoheptyl)-N-pentylcarbamate?
The canonical SMILES for tert-butyl N-(7-oxoheptyl)-N-pentylcarbamate is CCCCCN(CCCCCCC=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(7-oxoheptyl)-N-pentylcarbamate?
The InChIKey is MFUFYYKUQIQBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO3/c1-5-6-10-13-18(16(20)21-17(2,3)4)14-11-8-7-9-12-15-19/h15H,5-14H2,1-4H3.
What are the key properties of tert-butyl N-(7-oxoheptyl)-N-pentylcarbamate?
tert-butyl N-(7-oxoheptyl)-N-pentylcarbamate has a molecular weight of 299.45 g/mol, XLogP of 4.56, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(7-oxoheptyl)-N-pentylcarbamate is sourced from PubChem (CID 59154295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).