(1R,2R,3S,5S)-8-phenylmethoxycarbonyl-3-phenylmethoxycarbonyloxy-8-azabicyclo[3.2.1]octane-2-carboxylic acid

C24H25NO7 — CID 11797331

IUPAC(1R,2R,3S,5S)-8-phenylmethoxycarbonyl-3-phenylmethoxycarbonyloxy-8-azabicyclo[3.2.1]octane-2-carboxylic acid
SMILESO=C(OCc1ccccc1)O[C@H]1C[C@@H]2CC[C@H]([C@H]1C(=O)O)N2C(=O)OCc1ccccc1
InChIInChI=1S/C24H25NO7/c26-22(27)21-19-12-11-18(25(19)23(28)30-14-16-7-3-1-4-8-16)13-20(21)32-24(29)31-15-17-9-5-2-6-10-17/h1-10,18-21H,11-15H2,(H,26,27)/t18-,19+,20-,21+/m0/s1
InChIKeyMEYCBOIKMVGKOZ-JSXRDJHFSA-N
MW439.46 g/mol
LogP3.98
Rot. Bonds6

About (1R,2R,3S,5S)-8-phenylmethoxycarbonyl-3-phenylmethoxycarbonyloxy-8-azabicyclo[3.2.1]octane-2-carboxylic acid

(1R,2R,3S,5S)-8-phenylmethoxycarbonyl-3-phenylmethoxycarbonyloxy-8-azabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 11797331) has the molecular formula C24H25NO7 and a molecular weight of 439.46 g/mol. Its IUPAC name is (1R,2R,3S,5S)-8-phenylmethoxycarbonyl-3-phenylmethoxycarbonyloxy-8-azabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,5S)-8-phenylmethoxycarbonyl-3-phenylmethoxycarbonyloxy-8-azabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID11797331
Molecular FormulaC24H25NO7
Molecular Weight439.46 g/mol
Exact Mass439.16
IUPAC Name(1R,2R,3S,5S)-8-phenylmethoxycarbonyl-3-phenylmethoxycarbonyloxy-8-azabicyclo[3.2.1]octane-2-carboxylic acid
SMILESO=C(OCc1ccccc1)O[C@H]1C[C@@H]2CC[C@H]([C@H]1C(=O)O)N2C(=O)OCc1ccccc1
InChIInChI=1S/C24H25NO7/c26-22(27)21-19-12-11-18(25(19)23(28)30-14-16-7-3-1-4-8-16)13-20(21)32-24(29)31-15-17-9-5-2-6-10-17/h1-10,18-21H,11-15H2,(H,26,27)/t18-,19+,20-,21+/m0/s1
InChIKeyMEYCBOIKMVGKOZ-JSXRDJHFSA-N
XLogP3.98
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,2R,3S,5S)-8-phenylmethoxycarbonyl-3-phenylmethoxycarbonyloxy-8-azabicyclo[3.2.1]octane-2-carboxylic acid with MolForge

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Related Compounds

benzyl (1S,2S,4R)-2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10610494
(1R,4S)-7-phenylmethoxycarbonyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 86702797
7-O-benzyl 2-O-ethyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
CID 118353248
benzyl (2S,3aS,6aS)-2-phenylmethoxycarbonyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 67831687
benzyl (1S,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043315
benzyl 3-(bromomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171937053
benzyl (1R,5R)-3-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043320
benzyl 3-(phenylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171936899
benzyl 3-(3-phenoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171946985
benzyl (5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 91663906
benzyl 3-(2-methylpropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938863
benzyl 3-hexanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938598

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5S)-8-phenylmethoxycarbonyl-3-phenylmethoxycarbonyloxy-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,5S)-8-phenylmethoxycarbonyl-3-phenylmethoxycarbonyloxy-8-azabicyclo[3.2.1]octane-2-carboxylic acid (CID 11797331) is (1R,2R,3S,5S)-8-phenylmethoxycarbonyl-3-phenylmethoxycarbonyloxy-8-azabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,5S)-8-phenylmethoxycarbonyl-3-phenylmethoxycarbonyloxy-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,5S)-8-phenylmethoxycarbonyl-3-phenylmethoxycarbonyloxy-8-azabicyclo[3.2.1]octane-2-carboxylic acid is O=C(OCc1ccccc1)O[C@H]1C[C@@H]2CC[C@H]([C@H]1C(=O)O)N2C(=O)OCc1ccccc1.
What is the InChIKey of (1R,2R,3S,5S)-8-phenylmethoxycarbonyl-3-phenylmethoxycarbonyloxy-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is MEYCBOIKMVGKOZ-JSXRDJHFSA-N. The full InChI is InChI=1S/C24H25NO7/c26-22(27)21-19-12-11-18(25(19)23(28)30-14-16-7-3-1-4-8-16)13-20(21)32-24(29)31-15-17-9-5-2-6-10-17/h1-10,18-21H,11-15H2,(H,26,27)/t18-,19+,20-,21+/m0/s1.
What are the key properties of (1R,2R,3S,5S)-8-phenylmethoxycarbonyl-3-phenylmethoxycarbonyloxy-8-azabicyclo[3.2.1]octane-2-carboxylic acid?
(1R,2R,3S,5S)-8-phenylmethoxycarbonyl-3-phenylmethoxycarbonyloxy-8-azabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 439.46 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,5S)-8-phenylmethoxycarbonyl-3-phenylmethoxycarbonyloxy-8-azabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 11797331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).