tert-butyl N-methyl-N-(6-oxohexyl)carbamate

C12H23NO3 — CID 88898883

IUPACtert-butyl N-methyl-N-(6-oxohexyl)carbamate
SMILESCN(CCCCCC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO3/c1-12(2,3)16-11(15)13(4)9-7-5-6-8-10-14/h10H,5-9H2,1-4H3
InChIKeyVHCJHTNTQKFWLZ-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.61
Rot. Bonds6

About tert-butyl N-methyl-N-(6-oxohexyl)carbamate

tert-butyl N-methyl-N-(6-oxohexyl)carbamate (PubChem CID 88898883) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl N-methyl-N-(6-oxohexyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-(6-oxohexyl)carbamate
PubChem CID88898883
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nametert-butyl N-methyl-N-(6-oxohexyl)carbamate
SMILESCN(CCCCCC=O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO3/c1-12(2,3)16-11(15)13(4)9-7-5-6-8-10-14/h10H,5-9H2,1-4H3
InChIKeyVHCJHTNTQKFWLZ-UHFFFAOYSA-N
XLogP2.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.61
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 2-formylpiperidine-1-carboxylate
CID 10656219
Tert-butyl 4-(3-oxopropyl)piperidine-1-carboxylate
CID 10657745
tert-butyl (2R)-2-formylpiperidine-1-carboxylate
CID 10703805
tert-Butyl methyl(4-oxobutyl)carbamate
CID 15078448
Tert-butyl 3-formylazepane-1-carboxylate
CID 83911319
Carbamic acid, N-methyl-N-(5-oxopentyl)-, 1,1-dimethylethyl ester
CID 118519664
Tert-butyl 4-(2-methyl-3-oxopropyl)piperidine-1-carboxylate
CID 132196253
(S)-tert-butyl 2-formylpiperidine-1-carboxylate
CID 11095944
tert-Butyl 6-oxohexylcarbamate
CID 10536636
(S)-tert-butyl 2-(2-oxoethyl)pyrrolidine-1-carboxylate
CID 10899964
tert-Butyl 2-(2-oxoethyl)pyrrolidine-1-carboxylate
CID 21851991
Tert-butyl 3-(1-fluoro-4-oxobutyl)azetidine-1-carboxylate
CID 168230843

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-(6-oxohexyl)carbamate?
The IUPAC name of tert-butyl N-methyl-N-(6-oxohexyl)carbamate (CID 88898883) is tert-butyl N-methyl-N-(6-oxohexyl)carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-(6-oxohexyl)carbamate?
The canonical SMILES for tert-butyl N-methyl-N-(6-oxohexyl)carbamate is CN(CCCCCC=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-(6-oxohexyl)carbamate?
The InChIKey is VHCJHTNTQKFWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-12(2,3)16-11(15)13(4)9-7-5-6-8-10-14/h10H,5-9H2,1-4H3.
What are the key properties of tert-butyl N-methyl-N-(6-oxohexyl)carbamate?
tert-butyl N-methyl-N-(6-oxohexyl)carbamate has a molecular weight of 229.32 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-(6-oxohexyl)carbamate is sourced from PubChem (CID 88898883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).