(1R,2S,5S)-8-(2,2-diphenylacetyl)-3-(morpholine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

C26H29N3O5 — CID 139526524

IUPAC(1R,2S,5S)-8-(2,2-diphenylacetyl)-3-(morpholine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CC[C@@H](CN1C(=O)N1CCOCC1)N2C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H29N3O5/c30-24(22(18-7-3-1-4-8-18)19-9-5-2-6-10-19)29-20-11-12-21(29)23(25(31)32)28(17-20)26(33)27-13-15-34-16-14-27/h1-10,20-23H,11-17H2,(H,31,32)/t20-,21+,23-/m0/s1
InChIKeyQUDWTOMOLRPCTK-XJUOHMSHSA-N
MW463.53 g/mol
LogP2.40
Rot. Bonds4

About (1R,2S,5S)-8-(2,2-diphenylacetyl)-3-(morpholine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid

(1R,2S,5S)-8-(2,2-diphenylacetyl)-3-(morpholine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 139526524) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is (1R,2S,5S)-8-(2,2-diphenylacetyl)-3-(morpholine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-8-(2,2-diphenylacetyl)-3-(morpholine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID139526524
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name(1R,2S,5S)-8-(2,2-diphenylacetyl)-3-(morpholine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H]2CC[C@@H](CN1C(=O)N1CCOCC1)N2C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H29N3O5/c30-24(22(18-7-3-1-4-8-18)19-9-5-2-6-10-19)29-20-11-12-21(29)23(25(31)32)28(17-20)26(33)27-13-15-34-16-14-27/h1-10,20-23H,11-17H2,(H,31,32)/t20-,21+,23-/m0/s1
InChIKeyQUDWTOMOLRPCTK-XJUOHMSHSA-N
XLogP2.40
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S,5S)-3-[benzo[b][1]benzazepin-11-yl(hydroxy)methyl]-8-(2,2-diphenylacetyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 139526977
1-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2,2-diphenylethanone
CID 98176888
3-morpholin-4-yl-3-oxo-2-phenylpropanoic acid
CID 102537714
2-amino-1-morpholin-4-yl-2-phenylethanone
CID 24701957
1-[(3S)-3-methylpiperidin-1-yl]-2,2-diphenylethanone
CID 1292213
(1R,2S,5S)-8-(benzo[b][1]benzazepine-11-carbonyl)-3-(diphenylcarbamoyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 139526824
1,2-dimorpholin-4-yl-2-phenylethanone
CID 657415
3-methyl-1-(morpholine-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 104937291
morpholin-4-yl-(4-phenylpiperidin-1-yl)methanone
CID 67308530
2-(4-hydroxypiperidin-1-yl)-1-morpholin-4-yl-2-phenylethanone
CID 42886214
(2S)-1-morpholin-4-yl-2-phenylbutan-1-one
CID 670056
1,2-dimorpholin-4-yl-2-phenylethanone;hydrochloride
CID 6603248

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-8-(2,2-diphenylacetyl)-3-(morpholine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of (1R,2S,5S)-8-(2,2-diphenylacetyl)-3-(morpholine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid (CID 139526524) is (1R,2S,5S)-8-(2,2-diphenylacetyl)-3-(morpholine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-8-(2,2-diphenylacetyl)-3-(morpholine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-8-(2,2-diphenylacetyl)-3-(morpholine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is O=C(O)[C@@H]1[C@H]2CC[C@@H](CN1C(=O)N1CCOCC1)N2C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (1R,2S,5S)-8-(2,2-diphenylacetyl)-3-(morpholine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is QUDWTOMOLRPCTK-XJUOHMSHSA-N. The full InChI is InChI=1S/C26H29N3O5/c30-24(22(18-7-3-1-4-8-18)19-9-5-2-6-10-19)29-20-11-12-21(29)23(25(31)32)28(17-20)26(33)27-13-15-34-16-14-27/h1-10,20-23H,11-17H2,(H,31,32)/t20-,21+,23-/m0/s1.
What are the key properties of (1R,2S,5S)-8-(2,2-diphenylacetyl)-3-(morpholine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid?
(1R,2S,5S)-8-(2,2-diphenylacetyl)-3-(morpholine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 463.53 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-8-(2,2-diphenylacetyl)-3-(morpholine-4-carbonyl)-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 139526524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).