[(3S,5R)-5-[2-(4-octylphenyl)acetyl]pyrrolidin-3-yl] dihydrogen phosphate;[(3R,5S)-5-[2-(4-octylphenyl)acetyl]pyrrolidin-3-yl] dihydrogen phosphate;(1R)-1-(4-octylphenyl)-2,3,5,6,7,8-hexahydropyrrolizin-1-ol

C61H97N3O11P2 — CID 157164172

IUPAC[(3S,5R)-5-[2-(4-octylphenyl)acetyl]pyrrolidin-3-yl] dihydrogen phosphate;[(3R,5S)-5-[2-(4-octylphenyl)acetyl]pyrrolidin-3-yl] dihydrogen phosphate;(1R)-1-(4-octylphenyl)-2,3,5,6,7,8-hexahydropyrrolizin-1-ol
SMILESCCCCCCCCc1ccc(CC(=O)[C@@H]2C[C@@H](OP(=O)(O)O)CN2)cc1.CCCCCCCCc1ccc(CC(=O)[C@H]2C[C@H](OP(=O)(O)O)CN2)cc1.CCCCCCCCc1ccc([C@]2(O)CCN3CCCC32)cc1
InChIInChI=1S/C21H33NO.2C20H32NO5P/c1-2-3-4-5-6-7-9-18-11-13-19(14-12-18)21(23)15-17-22-16-8-10-20(21)22;2*1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-20(22)19-14-18(15-21-19)26-27(23,24)25/h11-14,20,23H,2-10,15-17H2,1H3;2*9-12,18-19,21H,2-8,13-15H2,1H3,(H2,23,24,25)/t20?,21-;2*18-,19+/m110/s1
InChIKeyAMSGIKLKEAVDFC-ILJBPXLKSA-N
MW1110.40 g/mol
LogP11.73
Rot. Bonds32

About [(3S,5R)-5-[2-(4-octylphenyl)acetyl]pyrrolidin-3-yl] dihydrogen phosphate;[(3R,5S)-5-[2-(4-octylphenyl)acetyl]pyrrolidin-3-yl] dihydrogen phosphate;(1R)-1-(4-octylphenyl)-2,3,5,6,7,8-hexahydropyrrolizin-1-ol

[(3S,5R)-5-[2-(4-octylphenyl)acetyl]pyrrolidin-3-yl] dihydrogen phosphate;[(3R,5S)-5-[2-(4-octylphenyl)acetyl]pyrrolidin-3-yl] dihydrogen phosphate;(1R)-1-(4-octylphenyl)-2,3,5,6,7,8-hexahydropyrrolizin-1-ol (PubChem CID 157164172) has the molecular formula C61H97N3O11P2 and a molecular weight of 1110.40 g/mol. Its IUPAC name is [(3S,5R)-5-[2-(4-octylphenyl)acetyl]pyrrolidin-3-yl] dihydrogen phosphate;[(3R,5S)-5-[2-(4-octylphenyl)acetyl]pyrrolidin-3-yl] dihydrogen phosphate;(1R)-1-(4-octylphenyl)-2,3,5,6,7,8-hexahydropyrrolizin-1-ol.

Molecular Properties

Compound Name[(3S,5R)-5-[2-(4-octylphenyl)acetyl]pyrrolidin-3-yl] dihydrogen phosphate;[(3R,5S)-5-[2-(4-octylphenyl)acetyl]pyrrolidin-3-yl] dihydrogen phosphate;(1R)-1-(4-octylphenyl)-2,3,5,6,7,8-hexahydropyrrolizin-1-ol
PubChem CID157164172
Molecular FormulaC61H97N3O11P2
Molecular Weight1110.40 g/mol
Exact Mass1109.66
IUPAC Name[(3S,5R)-5-[2-(4-octylphenyl)acetyl]pyrrolidin-3-yl] dihydrogen phosphate;[(3R,5S)-5-[2-(4-octylphenyl)acetyl]pyrrolidin-3-yl] dihydrogen phosphate;(1R)-1-(4-octylphenyl)-2,3,5,6,7,8-hexahydropyrrolizin-1-ol
SMILESCCCCCCCCc1ccc(CC(=O)[C@@H]2C[C@@H](OP(=O)(O)O)CN2)cc1.CCCCCCCCc1ccc(CC(=O)[C@H]2C[C@H](OP(=O)(O)O)CN2)cc1.CCCCCCCCc1ccc([C@]2(O)CCN3CCCC32)cc1
InChIInChI=1S/C21H33NO.2C20H32NO5P/c1-2-3-4-5-6-7-9-18-11-13-19(14-12-18)21(23)15-17-22-16-8-10-20(21)22;2*1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-20(22)19-14-18(15-21-19)26-27(23,24)25/h11-14,20,23H,2-10,15-17H2,1H3;2*9-12,18-19,21H,2-8,13-15H2,1H3,(H2,23,24,25)/t20?,21-;2*18-,19+/m110/s1
InChIKeyAMSGIKLKEAVDFC-ILJBPXLKSA-N
XLogP11.73
TPSA215.19 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds32
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001110.40
LogP ≤ 511.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(3S,5R)-5-[2-(4-octylphenyl)acetyl]pyrrolidin-3-yl] dihydrogen phosphate;[(3R,5S)-5-[2-(4-octylphenyl)acetyl]pyrrolidin-3-yl] dihydrogen phosphate;(1R)-1-(4-octylphenyl)-2,3,5,6,7,8-hexahydropyrrolizin-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-5-[2-(4-octylphenyl)acetyl]pyrrolidin-3-yl] dihydrogen phosphate;[(3R,5S)-5-[2-(4-octylphenyl)acetyl]pyrrolidin-3-yl] dihydrogen phosphate;(1R)-1-(4-octylphenyl)-2,3,5,6,7,8-hexahydropyrrolizin-1-ol?
The IUPAC name of [(3S,5R)-5-[2-(4-octylphenyl)acetyl]pyrrolidin-3-yl] dihydrogen phosphate;[(3R,5S)-5-[2-(4-octylphenyl)acetyl]pyrrolidin-3-yl] dihydrogen phosphate;(1R)-1-(4-octylphenyl)-2,3,5,6,7,8-hexahydropyrrolizin-1-ol (CID 157164172) is [(3S,5R)-5-[2-(4-octylphenyl)acetyl]pyrrolidin-3-yl] dihydrogen phosphate;[(3R,5S)-5-[2-(4-octylphenyl)acetyl]pyrrolidin-3-yl] dihydrogen phosphate;(1R)-1-(4-octylphenyl)-2,3,5,6,7,8-hexahydropyrrolizin-1-ol.
What is the SMILES notation for [(3S,5R)-5-[2-(4-octylphenyl)acetyl]pyrrolidin-3-yl] dihydrogen phosphate;[(3R,5S)-5-[2-(4-octylphenyl)acetyl]pyrrolidin-3-yl] dihydrogen phosphate;(1R)-1-(4-octylphenyl)-2,3,5,6,7,8-hexahydropyrrolizin-1-ol?
The canonical SMILES for [(3S,5R)-5-[2-(4-octylphenyl)acetyl]pyrrolidin-3-yl] dihydrogen phosphate;[(3R,5S)-5-[2-(4-octylphenyl)acetyl]pyrrolidin-3-yl] dihydrogen phosphate;(1R)-1-(4-octylphenyl)-2,3,5,6,7,8-hexahydropyrrolizin-1-ol is CCCCCCCCc1ccc(CC(=O)[C@@H]2C[C@@H](OP(=O)(O)O)CN2)cc1.CCCCCCCCc1ccc(CC(=O)[C@H]2C[C@H](OP(=O)(O)O)CN2)cc1.CCCCCCCCc1ccc([C@]2(O)CCN3CCCC32)cc1.
What is the InChIKey of [(3S,5R)-5-[2-(4-octylphenyl)acetyl]pyrrolidin-3-yl] dihydrogen phosphate;[(3R,5S)-5-[2-(4-octylphenyl)acetyl]pyrrolidin-3-yl] dihydrogen phosphate;(1R)-1-(4-octylphenyl)-2,3,5,6,7,8-hexahydropyrrolizin-1-ol?
The InChIKey is AMSGIKLKEAVDFC-ILJBPXLKSA-N. The full InChI is InChI=1S/C21H33NO.2C20H32NO5P/c1-2-3-4-5-6-7-9-18-11-13-19(14-12-18)21(23)15-17-22-16-8-10-20(21)22;2*1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-20(22)19-14-18(15-21-19)26-27(23,24)25/h11-14,20,23H,2-10,15-17H2,1H3;2*9-12,18-19,21H,2-8,13-15H2,1H3,(H2,23,24,25)/t20?,21-;2*18-,19+/m110/s1.
What are the key properties of [(3S,5R)-5-[2-(4-octylphenyl)acetyl]pyrrolidin-3-yl] dihydrogen phosphate;[(3R,5S)-5-[2-(4-octylphenyl)acetyl]pyrrolidin-3-yl] dihydrogen phosphate;(1R)-1-(4-octylphenyl)-2,3,5,6,7,8-hexahydropyrrolizin-1-ol?
[(3S,5R)-5-[2-(4-octylphenyl)acetyl]pyrrolidin-3-yl] dihydrogen phosphate;[(3R,5S)-5-[2-(4-octylphenyl)acetyl]pyrrolidin-3-yl] dihydrogen phosphate;(1R)-1-(4-octylphenyl)-2,3,5,6,7,8-hexahydropyrrolizin-1-ol has a molecular weight of 1110.40 g/mol, XLogP of 11.73, 32 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-5-[2-(4-octylphenyl)acetyl]pyrrolidin-3-yl] dihydrogen phosphate;[(3R,5S)-5-[2-(4-octylphenyl)acetyl]pyrrolidin-3-yl] dihydrogen phosphate;(1R)-1-(4-octylphenyl)-2,3,5,6,7,8-hexahydropyrrolizin-1-ol is sourced from PubChem (CID 157164172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).