benzyl (1S,8R)-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate

C19H18ClNO2 — CID 175961281

IUPACbenzyl (1S,8R)-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H]2C[C@@H]1c1cc(Cl)ccc12
InChIInChI=1S/C19H18ClNO2/c20-15-6-7-16-14-8-9-21(18(10-14)17(16)11-15)19(22)23-12-13-4-2-1-3-5-13/h1-7,11,14,18H,8-10,12H2/t14-,18+/m0/s1
InChIKeyJIZGTMDCJZRRFR-KBXCAEBGSA-N
MW327.81 g/mol
LogP4.91
Rot. Bonds2

About benzyl (1S,8R)-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate

benzyl (1S,8R)-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate (PubChem CID 175961281) has the molecular formula C19H18ClNO2 and a molecular weight of 327.81 g/mol. Its IUPAC name is benzyl (1S,8R)-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,8R)-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
PubChem CID175961281
Molecular FormulaC19H18ClNO2
Molecular Weight327.81 g/mol
Exact Mass327.10
IUPAC Namebenzyl (1S,8R)-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@H]2C[C@@H]1c1cc(Cl)ccc12
InChIInChI=1S/C19H18ClNO2/c20-15-6-7-16-14-8-9-21(18(10-14)17(16)11-15)19(22)23-12-13-4-2-1-3-5-13/h1-7,11,14,18H,8-10,12H2/t14-,18+/m0/s1
InChIKeyJIZGTMDCJZRRFR-KBXCAEBGSA-N
XLogP4.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 129067856
benzyl (1R,8R)-5-morpholin-4-yl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 122576796
benzyl (1R,8R)-5-(1,3-benzodioxol-5-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 122576798
benzyl 5-[4-(3,5-dichlorophenyl)sulfanylpiperazin-4-ium-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
CID 145300315
benzyl (1R,8S)-5-(4-cyclobutylpiperazin-1-yl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
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benzyl (1R,8R)-6-phenyl-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate
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benzyl (8R)-5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate
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Frequently Asked Questions

What is the IUPAC name of benzyl (1S,8R)-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?
The IUPAC name of benzyl (1S,8R)-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate (CID 175961281) is benzyl (1S,8R)-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate.
What is the SMILES notation for benzyl (1S,8R)-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?
The canonical SMILES for benzyl (1S,8R)-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate is O=C(OCc1ccccc1)N1CC[C@H]2C[C@@H]1c1cc(Cl)ccc12.
What is the InChIKey of benzyl (1S,8R)-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?
The InChIKey is JIZGTMDCJZRRFR-KBXCAEBGSA-N. The full InChI is InChI=1S/C19H18ClNO2/c20-15-6-7-16-14-8-9-21(18(10-14)17(16)11-15)19(22)23-12-13-4-2-1-3-5-13/h1-7,11,14,18H,8-10,12H2/t14-,18+/m0/s1.
What are the key properties of benzyl (1S,8R)-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate?
benzyl (1S,8R)-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate has a molecular weight of 327.81 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,8R)-5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carboxylate is sourced from PubChem (CID 175961281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).