(1R,2S,5S)-8-[(2,6-difluorophenyl)methoxycarbonyl]-3-(2,2-diphenylacetyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

C29H26F2N2O5 — CID 139526931

IUPAC(1R,2S,5S)-8-[(2,6-difluorophenyl)methoxycarbonyl]-3-(2,2-diphenylacetyl)-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)OCc1c(F)cccc1F
InChIInChI=1S/C29H26F2N2O5/c30-22-12-7-13-23(31)21(22)17-38-29(37)33-20-14-15-24(33)26(28(35)36)32(16-20)27(34)25(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-13,20,24-26H,14-17H2,(H,35,36)/t20-,24+,26-/m0/s1
InChIKeyPHPLLMFTZGTCHX-KHMOSXFSSA-N
MW520.53 g/mol
LogP4.56
Rot. Bonds6

About (1R,2S,5S)-8-[(2,6-difluorophenyl)methoxycarbonyl]-3-(2,2-diphenylacetyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

(1R,2S,5S)-8-[(2,6-difluorophenyl)methoxycarbonyl]-3-(2,2-diphenylacetyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 139526931) has the molecular formula C29H26F2N2O5 and a molecular weight of 520.53 g/mol. Its IUPAC name is (1R,2S,5S)-8-[(2,6-difluorophenyl)methoxycarbonyl]-3-(2,2-diphenylacetyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-8-[(2,6-difluorophenyl)methoxycarbonyl]-3-(2,2-diphenylacetyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID139526931
Molecular FormulaC29H26F2N2O5
Molecular Weight520.53 g/mol
Exact Mass520.18
IUPAC Name(1R,2S,5S)-8-[(2,6-difluorophenyl)methoxycarbonyl]-3-(2,2-diphenylacetyl)-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)OCc1c(F)cccc1F
InChIInChI=1S/C29H26F2N2O5/c30-22-12-7-13-23(31)21(22)17-38-29(37)33-20-14-15-24(33)26(28(35)36)32(16-20)27(34)25(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-13,20,24-26H,14-17H2,(H,35,36)/t20-,24+,26-/m0/s1
InChIKeyPHPLLMFTZGTCHX-KHMOSXFSSA-N
XLogP4.56
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.53
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-8-[(2,6-difluorophenyl)methoxycarbonyl]-3-(2,2-diphenylacetyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (1R,2S,5S)-8-[(2,6-difluorophenyl)methoxycarbonyl]-3-(2,2-diphenylacetyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (CID 139526931) is (1R,2S,5S)-8-[(2,6-difluorophenyl)methoxycarbonyl]-3-(2,2-diphenylacetyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-8-[(2,6-difluorophenyl)methoxycarbonyl]-3-(2,2-diphenylacetyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-8-[(2,6-difluorophenyl)methoxycarbonyl]-3-(2,2-diphenylacetyl)-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)OCc1c(F)cccc1F.
What is the InChIKey of (1R,2S,5S)-8-[(2,6-difluorophenyl)methoxycarbonyl]-3-(2,2-diphenylacetyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is PHPLLMFTZGTCHX-KHMOSXFSSA-N. The full InChI is InChI=1S/C29H26F2N2O5/c30-22-12-7-13-23(31)21(22)17-38-29(37)33-20-14-15-24(33)26(28(35)36)32(16-20)27(34)25(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-13,20,24-26H,14-17H2,(H,35,36)/t20-,24+,26-/m0/s1.
What are the key properties of (1R,2S,5S)-8-[(2,6-difluorophenyl)methoxycarbonyl]-3-(2,2-diphenylacetyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
(1R,2S,5S)-8-[(2,6-difluorophenyl)methoxycarbonyl]-3-(2,2-diphenylacetyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 520.53 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-8-[(2,6-difluorophenyl)methoxycarbonyl]-3-(2,2-diphenylacetyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 139526931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).