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

C18H30N2O3 — CID 70679848

IUPAC[(1R,10S,12S)-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)O[C@H]1CC[C@@]23CCCN2C(=O)CCC[C@H]3C1
InChIInChI=1S/C18H30N2O3/c1-3-19(4-2)17(22)23-15-9-11-18-10-6-12-20(18)16(21)8-5-7-14(18)13-15/h14-15H,3-13H2,1-2H3/t14-,15-,18+/m0/s1
InChIKeyVBQPBRROUUDUSD-RLFYNMQTSA-N
MW322.45 g/mol
LogP3.18
Rot. Bonds3

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

[(1R,10S,12S)-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N,N-diethylcarbamate (PubChem CID 70679848) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is [(1R,10S,12S)-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[(1R,10S,12S)-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N,N-diethylcarbamate
PubChem CID70679848
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Name[(1R,10S,12S)-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)O[C@H]1CC[C@@]23CCCN2C(=O)CCC[C@H]3C1
InChIInChI=1S/C18H30N2O3/c1-3-19(4-2)17(22)23-15-9-11-18-10-6-12-20(18)16(21)8-5-7-14(18)13-15/h14-15H,3-13H2,1-2H3/t14-,15-,18+/m0/s1
InChIKeyVBQPBRROUUDUSD-RLFYNMQTSA-N
XLogP3.18
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,10S,12S)-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N,N-diethylcarbamate?
The IUPAC name of [(1R,10S,12S)-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N,N-diethylcarbamate (CID 70679848) is [(1R,10S,12S)-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N,N-diethylcarbamate.
What is the SMILES notation for [(1R,10S,12S)-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N,N-diethylcarbamate?
The canonical SMILES for [(1R,10S,12S)-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N,N-diethylcarbamate is CCN(CC)C(=O)O[C@H]1CC[C@@]23CCCN2C(=O)CCC[C@H]3C1.
What is the InChIKey of [(1R,10S,12S)-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N,N-diethylcarbamate?
The InChIKey is VBQPBRROUUDUSD-RLFYNMQTSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-3-19(4-2)17(22)23-15-9-11-18-10-6-12-20(18)16(21)8-5-7-14(18)13-15/h14-15H,3-13H2,1-2H3/t14-,15-,18+/m0/s1.
What are the key properties of [(1R,10S,12S)-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N,N-diethylcarbamate?
[(1R,10S,12S)-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N,N-diethylcarbamate has a molecular weight of 322.45 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,10S,12S)-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N,N-diethylcarbamate is sourced from PubChem (CID 70679848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).