(1R,2S,5S)-3-(2,2-diphenylacetyl)-8-[(2-fluorophenyl)methoxycarbonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

C29H27FN2O5 — CID 139526991

IUPAC(1R,2S,5S)-3-(2,2-diphenylacetyl)-8-[(2-fluorophenyl)methoxycarbonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CC[C@@H](CN1C(=O)C(c1ccccc1)c1ccccc1)N2C(=O)OCc1ccccc1F
InChIInChI=1S/C29H27FN2O5/c30-23-14-8-7-13-21(23)18-37-29(36)32-22-15-16-24(32)26(28(34)35)31(17-22)27(33)25(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,22,24-26H,15-18H2,(H,34,35)/t22-,24+,26-/m0/s1
InChIKeyMKLWHLSXHAPTAY-FBILRYNDSA-N
MW502.54 g/mol
LogP4.42
Rot. Bonds6

About (1R,2S,5S)-3-(2,2-diphenylacetyl)-8-[(2-fluorophenyl)methoxycarbonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

(1R,2S,5S)-3-(2,2-diphenylacetyl)-8-[(2-fluorophenyl)methoxycarbonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 139526991) has the molecular formula C29H27FN2O5 and a molecular weight of 502.54 g/mol. Its IUPAC name is (1R,2S,5S)-3-(2,2-diphenylacetyl)-8-[(2-fluorophenyl)methoxycarbonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-3-(2,2-diphenylacetyl)-8-[(2-fluorophenyl)methoxycarbonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID139526991
Molecular FormulaC29H27FN2O5
Molecular Weight502.54 g/mol
Exact Mass502.19
IUPAC Name(1R,2S,5S)-3-(2,2-diphenylacetyl)-8-[(2-fluorophenyl)methoxycarbonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CC[C@@H](CN1C(=O)C(c1ccccc1)c1ccccc1)N2C(=O)OCc1ccccc1F
InChIInChI=1S/C29H27FN2O5/c30-23-14-8-7-13-21(23)18-37-29(36)32-22-15-16-24(32)26(28(34)35)31(17-22)27(33)25(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,22,24-26H,15-18H2,(H,34,35)/t22-,24+,26-/m0/s1
InChIKeyMKLWHLSXHAPTAY-FBILRYNDSA-N
XLogP4.42
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-(2,2-diphenylacetyl)-8-[(2-fluorophenyl)methoxycarbonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (1R,2S,5S)-3-(2,2-diphenylacetyl)-8-[(2-fluorophenyl)methoxycarbonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (CID 139526991) is (1R,2S,5S)-3-(2,2-diphenylacetyl)-8-[(2-fluorophenyl)methoxycarbonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-3-(2,2-diphenylacetyl)-8-[(2-fluorophenyl)methoxycarbonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-3-(2,2-diphenylacetyl)-8-[(2-fluorophenyl)methoxycarbonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is O=C(O)[C@@H]1[C@H]2CC[C@@H](CN1C(=O)C(c1ccccc1)c1ccccc1)N2C(=O)OCc1ccccc1F.
What is the InChIKey of (1R,2S,5S)-3-(2,2-diphenylacetyl)-8-[(2-fluorophenyl)methoxycarbonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is MKLWHLSXHAPTAY-FBILRYNDSA-N. The full InChI is InChI=1S/C29H27FN2O5/c30-23-14-8-7-13-21(23)18-37-29(36)32-22-15-16-24(32)26(28(34)35)31(17-22)27(33)25(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,22,24-26H,15-18H2,(H,34,35)/t22-,24+,26-/m0/s1.
What are the key properties of (1R,2S,5S)-3-(2,2-diphenylacetyl)-8-[(2-fluorophenyl)methoxycarbonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
(1R,2S,5S)-3-(2,2-diphenylacetyl)-8-[(2-fluorophenyl)methoxycarbonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 502.54 g/mol, XLogP of 4.42, 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-diphenylacetyl)-8-[(2-fluorophenyl)methoxycarbonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 139526991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).