methyl 3-[(1R,9R)-13-hydroxy-1,4,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]benzoate

C23H27NO3 — CID 90148749

IUPACmethyl 3-[(1R,9R)-13-hydroxy-1,4,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]benzoate
SMILESCOC(=O)c1cccc(C2(O)[C@H]3Cc4ccc(C)cc4[C@@]2(C)CCN3C)c1
InChIInChI=1S/C23H27NO3/c1-15-8-9-16-14-20-23(26,18-7-5-6-17(13-18)21(25)27-4)22(2,19(16)12-15)10-11-24(20)3/h5-9,12-13,20,26H,10-11,14H2,1-4H3/t20-,22-,23?/m1/s1
InChIKeyKOYXXMYNKSYEBF-OPSDPNGSSA-N
MW365.47 g/mol
LogP3.19
Rot. Bonds2

About methyl 3-[(1R,9R)-13-hydroxy-1,4,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]benzoate

methyl 3-[(1R,9R)-13-hydroxy-1,4,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]benzoate (PubChem CID 90148749) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is methyl 3-[(1R,9R)-13-hydroxy-1,4,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(1R,9R)-13-hydroxy-1,4,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]benzoate
PubChem CID90148749
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Namemethyl 3-[(1R,9R)-13-hydroxy-1,4,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]benzoate
SMILESCOC(=O)c1cccc(C2(O)[C@H]3Cc4ccc(C)cc4[C@@]2(C)CCN3C)c1
InChIInChI=1S/C23H27NO3/c1-15-8-9-16-14-20-23(26,18-7-5-6-17(13-18)21(25)27-4)22(2,19(16)12-15)10-11-24(20)3/h5-9,12-13,20,26H,10-11,14H2,1-4H3/t20-,22-,23?/m1/s1
InChIKeyKOYXXMYNKSYEBF-OPSDPNGSSA-N
XLogP3.19
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(1R,9R)-13-hydroxy-1,4,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]benzoate with MolForge

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Related Compounds

methyl 3-(1-hydroxycyclopropyl)benzoate
CID 130756683
3-[(1S,9R,13R)-1,4,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]benzoic acid
CID 90148708
methyl 3-(3-methylpyrrolidin-3-yl)benzoate
CID 117068564
methyl 3-[1-(methylamino)cyclopropyl]benzoate
CID 155255680
tert-butyl (3R,4R)-4-(3-methoxycarbonylphenyl)-3,4-dimethylpiperidine-1-carboxylate
CID 59730454
ethane;methyl 3-[4-[4-(dimethylcarbamoyl)phenyl]-1-methylpiperidin-4-yl]benzoate
CID 90914269
methyl 3-(3-aminooxolan-3-yl)benzoate
CID 175421036
methyl 3-[(1R,4R)-1,2,2,3,3,4-hexafluoro-4-(3-methoxycarbonylphenyl)cyclobutyl]benzoate
CID 10320569
(9R)-4-isocyano-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13,13-diol
CID 140778667
methyl 3-(3-fluoroazetidin-3-yl)benzoate;hydrochloride
CID 155821092
methyl (2R)-2-hydroxy-5-methyl-1,3-dihydroindene-2-carboxylate
CID 125481919
(1-methylpiperidin-4-yl) 3-methylbenzoate chloride
CID 53347537

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,9R)-13-hydroxy-1,4,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]benzoate?
The IUPAC name of methyl 3-[(1R,9R)-13-hydroxy-1,4,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]benzoate (CID 90148749) is methyl 3-[(1R,9R)-13-hydroxy-1,4,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]benzoate.
What is the SMILES notation for methyl 3-[(1R,9R)-13-hydroxy-1,4,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]benzoate?
The canonical SMILES for methyl 3-[(1R,9R)-13-hydroxy-1,4,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]benzoate is COC(=O)c1cccc(C2(O)[C@H]3Cc4ccc(C)cc4[C@@]2(C)CCN3C)c1.
What is the InChIKey of methyl 3-[(1R,9R)-13-hydroxy-1,4,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]benzoate?
The InChIKey is KOYXXMYNKSYEBF-OPSDPNGSSA-N. The full InChI is InChI=1S/C23H27NO3/c1-15-8-9-16-14-20-23(26,18-7-5-6-17(13-18)21(25)27-4)22(2,19(16)12-15)10-11-24(20)3/h5-9,12-13,20,26H,10-11,14H2,1-4H3/t20-,22-,23?/m1/s1.
What are the key properties of methyl 3-[(1R,9R)-13-hydroxy-1,4,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]benzoate?
methyl 3-[(1R,9R)-13-hydroxy-1,4,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]benzoate has a molecular weight of 365.47 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R,9R)-13-hydroxy-1,4,10-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]benzoate is sourced from PubChem (CID 90148749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).