[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium;tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxylate

C27H31NO3 — CID 139053887

IUPAC[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium;tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxylate
SMILESC[NH2+][C@@H](C)[C@H](O)c1ccccc1.O=C([O-])c1cc2ccc1CCc1ccc(cc1)CC2
InChIInChI=1S/C17H16O2.C10H15NO/c18-17(19)16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14;1-8(11-2)10(12)9-6-4-3-5-7-9/h1-4,8,10-11H,5-7,9H2,(H,18,19);3-8,10-12H,1-2H3/t;8-,10-/m.0/s1
InChIKeyBGIFATXJGCOHPD-CGUPRBNSSA-N
MW417.55 g/mol
LogP2.24
Rot. Bonds4

About [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium;tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxylate

[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium;tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxylate (PubChem CID 139053887) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium;tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxylate.

Molecular Properties

Compound Name[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium;tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxylate
PubChem CID139053887
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Name[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium;tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxylate
SMILESC[NH2+][C@@H](C)[C@H](O)c1ccccc1.O=C([O-])c1cc2ccc1CCc1ccc(cc1)CC2
InChIInChI=1S/C17H16O2.C10H15NO/c18-17(19)16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14;1-8(11-2)10(12)9-6-4-3-5-7-9/h1-4,8,10-11H,5-7,9H2,(H,18,19);3-8,10-12H,1-2H3/t;8-,10-/m.0/s1
InChIKeyBGIFATXJGCOHPD-CGUPRBNSSA-N
XLogP2.24
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium;tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxylate with MolForge

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Related Compounds

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CID 11224220
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid
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4-((S)-7-((R)-2-(4-chlorophenyl)-2-hydroxyethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl)benzoic acid
CID 24949720
4-((7S)-7-{[(2R)-2-Hydroxy-2-(4-methylphenyl)ethyl]amino}-5,6,7,8-tetrahydro-2-naphthalenyl)benzoic Acid
CID 24950562
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]-2-(2-methylpropyl)-N-methylsulfonylbenzamide
CID 45271886
Brl 26830A
CID 6438331
2-[({2-Hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl}amino)methyl]benzoic acid
CID 23647919
4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid
CID 24895265
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid
CID 24895789
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-3-methylbenzoic acid
CID 10092953
N-[2-[[(1S,2S)-3-[(2,4-dimethylphenyl)methylamino]-1-hydroxy-1-phenylpropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10186010

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium;tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxylate?
The IUPAC name of [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium;tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxylate (CID 139053887) is [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium;tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxylate.
What is the SMILES notation for [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium;tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxylate?
The canonical SMILES for [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium;tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxylate is C[NH2+][C@@H](C)[C@H](O)c1ccccc1.O=C([O-])c1cc2ccc1CCc1ccc(cc1)CC2.
What is the InChIKey of [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium;tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxylate?
The InChIKey is BGIFATXJGCOHPD-CGUPRBNSSA-N. The full InChI is InChI=1S/C17H16O2.C10H15NO/c18-17(19)16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14;1-8(11-2)10(12)9-6-4-3-5-7-9/h1-4,8,10-11H,5-7,9H2,(H,18,19);3-8,10-12H,1-2H3/t;8-,10-/m.0/s1.
What are the key properties of [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium;tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxylate?
[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium;tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxylate has a molecular weight of 417.55 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium;tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxylate is sourced from PubChem (CID 139053887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).