(1R,2S,5S)-8-[(2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

C31H30F2N4O4 — CID 155783957

IUPAC(1R,2S,5S)-8-[(2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CC[C@@H](CN1C(=O)N(c1ccccc1)c1ccccc1)N2C(=O)N1CCC[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C31H30F2N4O4/c32-20-13-15-25(33)24(18-20)26-12-7-17-34(26)30(40)37-23-14-16-27(37)28(29(38)39)35(19-23)31(41)36(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-11,13,15,18,23,26-28H,7,12,14,16-17,19H2,(H,38,39)/t23-,26+,27+,28-/m0/s1
InChIKeyUEIMIDQXQYNVSC-QZQBRAAYSA-N
MW560.60 g/mol
LogP5.78
Rot. Bonds4

About (1R,2S,5S)-8-[(2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

(1R,2S,5S)-8-[(2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 155783957) has the molecular formula C31H30F2N4O4 and a molecular weight of 560.60 g/mol. Its IUPAC name is (1R,2S,5S)-8-[(2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-8-[(2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID155783957
Molecular FormulaC31H30F2N4O4
Molecular Weight560.60 g/mol
Exact Mass560.22
IUPAC Name(1R,2S,5S)-8-[(2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CC[C@@H](CN1C(=O)N(c1ccccc1)c1ccccc1)N2C(=O)N1CCC[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C31H30F2N4O4/c32-20-13-15-25(33)24(18-20)26-12-7-17-34(26)30(40)37-23-14-16-27(37)28(29(38)39)35(19-23)31(41)36(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-11,13,15,18,23,26-28H,7,12,14,16-17,19H2,(H,38,39)/t23-,26+,27+,28-/m0/s1
InChIKeyUEIMIDQXQYNVSC-QZQBRAAYSA-N
XLogP5.78
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.60
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2S,5S)-8-[(2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-8-[(2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (1R,2S,5S)-8-[(2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (CID 155783957) is (1R,2S,5S)-8-[(2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-8-[(2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-8-[(2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is O=C(O)[C@@H]1[C@H]2CC[C@@H](CN1C(=O)N(c1ccccc1)c1ccccc1)N2C(=O)N1CCC[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of (1R,2S,5S)-8-[(2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is UEIMIDQXQYNVSC-QZQBRAAYSA-N. The full InChI is InChI=1S/C31H30F2N4O4/c32-20-13-15-25(33)24(18-20)26-12-7-17-34(26)30(40)37-23-14-16-27(37)28(29(38)39)35(19-23)31(41)36(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-11,13,15,18,23,26-28H,7,12,14,16-17,19H2,(H,38,39)/t23-,26+,27+,28-/m0/s1.
What are the key properties of (1R,2S,5S)-8-[(2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
(1R,2S,5S)-8-[(2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 560.60 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-8-[(2R)-2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 155783957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).