[(2S,5S,7S)-1-azatricyclo[3.3.1.13,7]decan-2-yl] 4-chlorobenzoate

C16H18ClNO2 — CID 140530356

IUPAC[(2S,5S,7S)-1-azatricyclo[3.3.1.13,7]decan-2-yl] 4-chlorobenzoate
SMILESO=C(O[C@H]1C2C[C@@H]3C[C@@H](C2)CN1C3)c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNO2/c17-14-3-1-12(2-4-14)16(19)20-15-13-6-10-5-11(7-13)9-18(15)8-10/h1-4,10-11,13,15H,5-9H2/t10-,11-,15-/m0/s1
InChIKeyFMHXJXREXWVKEP-PGUXBMHVSA-N
MW291.78 g/mol
LogP3.18
Rot. Bonds2

About [(2S,5S,7S)-1-azatricyclo[3.3.1.13,7]decan-2-yl] 4-chlorobenzoate

[(2S,5S,7S)-1-azatricyclo[3.3.1.13,7]decan-2-yl] 4-chlorobenzoate (PubChem CID 140530356) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is [(2S,5S,7S)-1-azatricyclo[3.3.1.13,7]decan-2-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[(2S,5S,7S)-1-azatricyclo[3.3.1.13,7]decan-2-yl] 4-chlorobenzoate
PubChem CID140530356
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name[(2S,5S,7S)-1-azatricyclo[3.3.1.13,7]decan-2-yl] 4-chlorobenzoate
SMILESO=C(O[C@H]1C2C[C@@H]3C[C@@H](C2)CN1C3)c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNO2/c17-14-3-1-12(2-4-14)16(19)20-15-13-6-10-5-11(7-13)9-18(15)8-10/h1-4,10-11,13,15H,5-9H2/t10-,11-,15-/m0/s1
InChIKeyFMHXJXREXWVKEP-PGUXBMHVSA-N
XLogP3.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S,7S)-1-azatricyclo[3.3.1.13,7]decan-2-yl] 4-chlorobenzoate?
The IUPAC name of [(2S,5S,7S)-1-azatricyclo[3.3.1.13,7]decan-2-yl] 4-chlorobenzoate (CID 140530356) is [(2S,5S,7S)-1-azatricyclo[3.3.1.13,7]decan-2-yl] 4-chlorobenzoate.
What is the SMILES notation for [(2S,5S,7S)-1-azatricyclo[3.3.1.13,7]decan-2-yl] 4-chlorobenzoate?
The canonical SMILES for [(2S,5S,7S)-1-azatricyclo[3.3.1.13,7]decan-2-yl] 4-chlorobenzoate is O=C(O[C@H]1C2C[C@@H]3C[C@@H](C2)CN1C3)c1ccc(Cl)cc1.
What is the InChIKey of [(2S,5S,7S)-1-azatricyclo[3.3.1.13,7]decan-2-yl] 4-chlorobenzoate?
The InChIKey is FMHXJXREXWVKEP-PGUXBMHVSA-N. The full InChI is InChI=1S/C16H18ClNO2/c17-14-3-1-12(2-4-14)16(19)20-15-13-6-10-5-11(7-13)9-18(15)8-10/h1-4,10-11,13,15H,5-9H2/t10-,11-,15-/m0/s1.
What are the key properties of [(2S,5S,7S)-1-azatricyclo[3.3.1.13,7]decan-2-yl] 4-chlorobenzoate?
[(2S,5S,7S)-1-azatricyclo[3.3.1.13,7]decan-2-yl] 4-chlorobenzoate has a molecular weight of 291.78 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S,7S)-1-azatricyclo[3.3.1.13,7]decan-2-yl] 4-chlorobenzoate is sourced from PubChem (CID 140530356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).