[(1R,10S,11R,12S)-11-methyl-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-butylcarbamate

C19H32N2O3 — CID 70679820

IUPAC[(1R,10S,11R,12S)-11-methyl-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-butylcarbamate
SMILESCCCCNC(=O)O[C@H]1CC[C@@]23CCCN2C(=O)CCC[C@H]3[C@H]1C
InChIInChI=1S/C19H32N2O3/c1-3-4-12-20-18(23)24-16-9-11-19-10-6-13-21(19)17(22)8-5-7-15(19)14(16)2/h14-16H,3-13H2,1-2H3,(H,20,23)/t14-,15+,16+,19-/m1/s1
InChIKeyHITOXNCMLWZDTO-PASDCYSWSA-N
MW336.48 g/mol
LogP3.47
Rot. Bonds4

About [(1R,10S,11R,12S)-11-methyl-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-butylcarbamate

[(1R,10S,11R,12S)-11-methyl-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-butylcarbamate (PubChem CID 70679820) has the molecular formula C19H32N2O3 and a molecular weight of 336.48 g/mol. Its IUPAC name is [(1R,10S,11R,12S)-11-methyl-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-butylcarbamate.

Molecular Properties

Compound Name[(1R,10S,11R,12S)-11-methyl-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-butylcarbamate
PubChem CID70679820
Molecular FormulaC19H32N2O3
Molecular Weight336.48 g/mol
Exact Mass336.24
IUPAC Name[(1R,10S,11R,12S)-11-methyl-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-butylcarbamate
SMILESCCCCNC(=O)O[C@H]1CC[C@@]23CCCN2C(=O)CCC[C@H]3[C@H]1C
InChIInChI=1S/C19H32N2O3/c1-3-4-12-20-18(23)24-16-9-11-19-10-6-13-21(19)17(22)8-5-7-15(19)14(16)2/h14-16H,3-13H2,1-2H3,(H,20,23)/t14-,15+,16+,19-/m1/s1
InChIKeyHITOXNCMLWZDTO-PASDCYSWSA-N
XLogP3.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.47
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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Frequently Asked Questions

What is the IUPAC name of [(1R,10S,11R,12S)-11-methyl-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-butylcarbamate?
The IUPAC name of [(1R,10S,11R,12S)-11-methyl-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-butylcarbamate (CID 70679820) is [(1R,10S,11R,12S)-11-methyl-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-butylcarbamate.
What is the SMILES notation for [(1R,10S,11R,12S)-11-methyl-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-butylcarbamate?
The canonical SMILES for [(1R,10S,11R,12S)-11-methyl-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-butylcarbamate is CCCCNC(=O)O[C@H]1CC[C@@]23CCCN2C(=O)CCC[C@H]3[C@H]1C.
What is the InChIKey of [(1R,10S,11R,12S)-11-methyl-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-butylcarbamate?
The InChIKey is HITOXNCMLWZDTO-PASDCYSWSA-N. The full InChI is InChI=1S/C19H32N2O3/c1-3-4-12-20-18(23)24-16-9-11-19-10-6-13-21(19)17(22)8-5-7-15(19)14(16)2/h14-16H,3-13H2,1-2H3,(H,20,23)/t14-,15+,16+,19-/m1/s1.
What are the key properties of [(1R,10S,11R,12S)-11-methyl-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-butylcarbamate?
[(1R,10S,11R,12S)-11-methyl-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-butylcarbamate has a molecular weight of 336.48 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,10S,11R,12S)-11-methyl-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-butylcarbamate is sourced from PubChem (CID 70679820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).