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

C30H30N2O5 — CID 139527005

IUPAC(1R,2S,5S)-3-(2,2-diphenylpropanoyl)-8-phenylmethoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCC(C(=O)N1C[C@@H]2CC[C@H]([C@H]1C(=O)O)N2C(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H30N2O5/c1-30(22-13-7-3-8-14-22,23-15-9-4-10-16-23)28(35)31-19-24-17-18-25(26(31)27(33)34)32(24)29(36)37-20-21-11-5-2-6-12-21/h2-16,24-26H,17-20H2,1H3,(H,33,34)/t24-,25+,26-/m0/s1
InChIKeyUOGOYFDCGGCFPP-NXCFDTQHSA-N
MW498.58 g/mol
LogP4.46
Rot. Bonds6

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

(1R,2S,5S)-3-(2,2-diphenylpropanoyl)-8-phenylmethoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 139527005) has the molecular formula C30H30N2O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is (1R,2S,5S)-3-(2,2-diphenylpropanoyl)-8-phenylmethoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-3-(2,2-diphenylpropanoyl)-8-phenylmethoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID139527005
Molecular FormulaC30H30N2O5
Molecular Weight498.58 g/mol
Exact Mass498.22
IUPAC Name(1R,2S,5S)-3-(2,2-diphenylpropanoyl)-8-phenylmethoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESCC(C(=O)N1C[C@@H]2CC[C@H]([C@H]1C(=O)O)N2C(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H30N2O5/c1-30(22-13-7-3-8-14-22,23-15-9-4-10-16-23)28(35)31-19-24-17-18-25(26(31)27(33)34)32(24)29(36)37-20-21-11-5-2-6-12-21/h2-16,24-26H,17-20H2,1H3,(H,33,34)/t24-,25+,26-/m0/s1
InChIKeyUOGOYFDCGGCFPP-NXCFDTQHSA-N
XLogP4.46
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US11807646, Example 47
CID 139370533
US11453690, Example C36
CID 139526931
US11453690, Example C35
CID 139526991
(2S)-4-(benzyloxy)-1-(2,2-diphenylacetyl)piperidine-2-carboxylic acid
CID 71667882
(2S,4R)-4-benzyloxy-1-(2,2-diphenylacetyl)piperidine-2-carboxylic acid
CID 89722247
US11453690, Example C79
CID 139513257
US11453690, Example C68
CID 139526529
US11453690, Example C75
CID 139526538
US11453690, Example C76
CID 139526547
US11453690, Example C230
CID 139526591
US11453690, Example C231
CID 139526596
US11453690, Example C173
CID 139526604

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-(2,2-diphenylpropanoyl)-8-phenylmethoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (1R,2S,5S)-3-(2,2-diphenylpropanoyl)-8-phenylmethoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (CID 139527005) is (1R,2S,5S)-3-(2,2-diphenylpropanoyl)-8-phenylmethoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-3-(2,2-diphenylpropanoyl)-8-phenylmethoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-3-(2,2-diphenylpropanoyl)-8-phenylmethoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is CC(C(=O)N1C[C@@H]2CC[C@H]([C@H]1C(=O)O)N2C(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1R,2S,5S)-3-(2,2-diphenylpropanoyl)-8-phenylmethoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is UOGOYFDCGGCFPP-NXCFDTQHSA-N. The full InChI is InChI=1S/C30H30N2O5/c1-30(22-13-7-3-8-14-22,23-15-9-4-10-16-23)28(35)31-19-24-17-18-25(26(31)27(33)34)32(24)29(36)37-20-21-11-5-2-6-12-21/h2-16,24-26H,17-20H2,1H3,(H,33,34)/t24-,25+,26-/m0/s1.
What are the key properties of (1R,2S,5S)-3-(2,2-diphenylpropanoyl)-8-phenylmethoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
(1R,2S,5S)-3-(2,2-diphenylpropanoyl)-8-phenylmethoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 498.58 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-(2,2-diphenylpropanoyl)-8-phenylmethoxycarbonyl-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 139527005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).