[(1R,10S,12S)-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-[(4-chlorophenyl)methyl]carbamate

C21H27ClN2O3 — CID 70679782

IUPAC[(1R,10S,12S)-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-[(4-chlorophenyl)methyl]carbamate
SMILESO=C(NCc1ccc(Cl)cc1)O[C@H]1CC[C@@]23CCCN2C(=O)CCC[C@H]3C1
InChIInChI=1S/C21H27ClN2O3/c22-17-7-5-15(6-8-17)14-23-20(26)27-18-9-11-21-10-2-12-24(21)19(25)4-1-3-16(21)13-18/h5-8,16,18H,1-4,9-14H2,(H,23,26)/t16-,18-,21+/m0/s1
InChIKeyGDCCFUQZFGLXIH-DJPFJPOOSA-N
MW390.91 g/mol
LogP4.28
Rot. Bonds3

About [(1R,10S,12S)-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-[(4-chlorophenyl)methyl]carbamate

[(1R,10S,12S)-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-[(4-chlorophenyl)methyl]carbamate (PubChem CID 70679782) has the molecular formula C21H27ClN2O3 and a molecular weight of 390.91 g/mol. Its IUPAC name is [(1R,10S,12S)-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-[(4-chlorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[(1R,10S,12S)-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-[(4-chlorophenyl)methyl]carbamate
PubChem CID70679782
Molecular FormulaC21H27ClN2O3
Molecular Weight390.91 g/mol
Exact Mass390.17
IUPAC Name[(1R,10S,12S)-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-[(4-chlorophenyl)methyl]carbamate
SMILESO=C(NCc1ccc(Cl)cc1)O[C@H]1CC[C@@]23CCCN2C(=O)CCC[C@H]3C1
InChIInChI=1S/C21H27ClN2O3/c22-17-7-5-15(6-8-17)14-23-20(26)27-18-9-11-21-10-2-12-24(21)19(25)4-1-3-16(21)13-18/h5-8,16,18H,1-4,9-14H2,(H,23,26)/t16-,18-,21+/m0/s1
InChIKeyGDCCFUQZFGLXIH-DJPFJPOOSA-N
XLogP4.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 54.28
H-Bond Donors ≤ 51
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-[(4-chlorophenyl)methyl]carbamate?
The IUPAC name of [(1R,10S,12S)-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-[(4-chlorophenyl)methyl]carbamate (CID 70679782) is [(1R,10S,12S)-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-[(4-chlorophenyl)methyl]carbamate.
What is the SMILES notation for [(1R,10S,12S)-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-[(4-chlorophenyl)methyl]carbamate?
The canonical SMILES for [(1R,10S,12S)-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-[(4-chlorophenyl)methyl]carbamate is O=C(NCc1ccc(Cl)cc1)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-[(4-chlorophenyl)methyl]carbamate?
The InChIKey is GDCCFUQZFGLXIH-DJPFJPOOSA-N. The full InChI is InChI=1S/C21H27ClN2O3/c22-17-7-5-15(6-8-17)14-23-20(26)27-18-9-11-21-10-2-12-24(21)19(25)4-1-3-16(21)13-18/h5-8,16,18H,1-4,9-14H2,(H,23,26)/t16-,18-,21+/m0/s1.
What are the key properties of [(1R,10S,12S)-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-[(4-chlorophenyl)methyl]carbamate?
[(1R,10S,12S)-6-oxo-5-azatricyclo[8.4.0.01,5]tetradecan-12-yl] N-[(4-chlorophenyl)methyl]carbamate has a molecular weight of 390.91 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 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-[(4-chlorophenyl)methyl]carbamate is sourced from PubChem (CID 70679782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).