tris[(3R)-1-[3-(3-undecoxyphenyl)propanoyl]pyrrolidin-3-yl] phosphate

C72H114N3O10P — CID 156692829

IUPACtris[(3R)-1-[3-(3-undecoxyphenyl)propanoyl]pyrrolidin-3-yl] phosphate
SMILESCCCCCCCCCCCOc1cccc(CCC(=O)N2CC[C@@H](OP(=O)(O[C@@H]3CCN(C(=O)CCc4cccc(OCCCCCCCCCCC)c4)C3)O[C@@H]3CCN(C(=O)CCc4cccc(OCCCCCCCCCCC)c4)C3)C2)c1
InChIInChI=1S/C72H114N3O10P/c1-4-7-10-13-16-19-22-25-28-52-80-64-37-31-34-61(55-64)40-43-70(76)73-49-46-67(58-73)83-86(79,84-68-47-50-74(59-68)71(77)44-41-62-35-32-38-65(56-62)81-53-29-26-23-20-17-14-11-8-5-2)85-69-48-51-75(60-69)72(78)45-42-63-36-33-39-66(57-63)82-54-30-27-24-21-18-15-12-9-6-3/h31-39,55-57,67-69H,4-30,40-54,58-60H2,1-3H3/t67-,68-,69-/m1/s1
InChIKeyOEEMIJCRUGOCMK-SHBPMHELSA-N
MW1212.69 g/mol
LogP17.57
Rot. Bonds48

About tris[(3R)-1-[3-(3-undecoxyphenyl)propanoyl]pyrrolidin-3-yl] phosphate

tris[(3R)-1-[3-(3-undecoxyphenyl)propanoyl]pyrrolidin-3-yl] phosphate (PubChem CID 156692829) has the molecular formula C72H114N3O10P and a molecular weight of 1212.69 g/mol. Its IUPAC name is tris[(3R)-1-[3-(3-undecoxyphenyl)propanoyl]pyrrolidin-3-yl] phosphate.

Molecular Properties

Compound Nametris[(3R)-1-[3-(3-undecoxyphenyl)propanoyl]pyrrolidin-3-yl] phosphate
PubChem CID156692829
Molecular FormulaC72H114N3O10P
Molecular Weight1212.69 g/mol
Exact Mass1211.82
IUPAC Nametris[(3R)-1-[3-(3-undecoxyphenyl)propanoyl]pyrrolidin-3-yl] phosphate
SMILESCCCCCCCCCCCOc1cccc(CCC(=O)N2CC[C@@H](OP(=O)(O[C@@H]3CCN(C(=O)CCc4cccc(OCCCCCCCCCCC)c4)C3)O[C@@H]3CCN(C(=O)CCc4cccc(OCCCCCCCCCCC)c4)C3)C2)c1
InChIInChI=1S/C72H114N3O10P/c1-4-7-10-13-16-19-22-25-28-52-80-64-37-31-34-61(55-64)40-43-70(76)73-49-46-67(58-73)83-86(79,84-68-47-50-74(59-68)71(77)44-41-62-35-32-38-65(56-62)81-53-29-26-23-20-17-14-11-8-5-2)85-69-48-51-75(60-69)72(78)45-42-63-36-33-39-66(57-63)82-54-30-27-24-21-18-15-12-9-6-3/h31-39,55-57,67-69H,4-30,40-54,58-60H2,1-3H3/t67-,68-,69-/m1/s1
InChIKeyOEEMIJCRUGOCMK-SHBPMHELSA-N
XLogP17.57
TPSA133.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds48
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001212.69
LogP ≤ 517.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tris[(3R)-1-[3-(3-undecoxyphenyl)propanoyl]pyrrolidin-3-yl] phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tris[1-[9-(4-hexylphenyl)nonanoyl]azetidin-3-yl] phosphate
CID 156692939
tris[1-[5-(3-hydroxyphenyl)pentanoyl]azetidin-3-yl] phosphate
CID 156692816
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 119412755
1-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 110396864
methyl 3-(3-hexoxyphenyl)propanoate;3-phenylpropanoic acid
CID 175110743
2-(3-octoxyphenyl)acetic acid
CID 11975056
2-(3-octoxyphenyl)ethanol
CID 141227544
3-[2-(3-hexoxyphenyl)ethylamino]propanoic acid
CID 23121635
3-[2-(3-decoxyphenyl)ethylamino]propanoic acid
CID 23121759
5-(3-heptoxyphenyl)-3-hydroxypentanoic acid
CID 101069764
4-(3-pentadecylphenoxy)butanamide
CID 22354511
3-(3-methoxyphenyl)-1-(4-propanoylpiperidin-1-yl)propan-1-one
CID 112536925

Frequently Asked Questions

What is the IUPAC name of tris[(3R)-1-[3-(3-undecoxyphenyl)propanoyl]pyrrolidin-3-yl] phosphate?
The IUPAC name of tris[(3R)-1-[3-(3-undecoxyphenyl)propanoyl]pyrrolidin-3-yl] phosphate (CID 156692829) is tris[(3R)-1-[3-(3-undecoxyphenyl)propanoyl]pyrrolidin-3-yl] phosphate.
What is the SMILES notation for tris[(3R)-1-[3-(3-undecoxyphenyl)propanoyl]pyrrolidin-3-yl] phosphate?
The canonical SMILES for tris[(3R)-1-[3-(3-undecoxyphenyl)propanoyl]pyrrolidin-3-yl] phosphate is CCCCCCCCCCCOc1cccc(CCC(=O)N2CC[C@@H](OP(=O)(O[C@@H]3CCN(C(=O)CCc4cccc(OCCCCCCCCCCC)c4)C3)O[C@@H]3CCN(C(=O)CCc4cccc(OCCCCCCCCCCC)c4)C3)C2)c1.
What is the InChIKey of tris[(3R)-1-[3-(3-undecoxyphenyl)propanoyl]pyrrolidin-3-yl] phosphate?
The InChIKey is OEEMIJCRUGOCMK-SHBPMHELSA-N. The full InChI is InChI=1S/C72H114N3O10P/c1-4-7-10-13-16-19-22-25-28-52-80-64-37-31-34-61(55-64)40-43-70(76)73-49-46-67(58-73)83-86(79,84-68-47-50-74(59-68)71(77)44-41-62-35-32-38-65(56-62)81-53-29-26-23-20-17-14-11-8-5-2)85-69-48-51-75(60-69)72(78)45-42-63-36-33-39-66(57-63)82-54-30-27-24-21-18-15-12-9-6-3/h31-39,55-57,67-69H,4-30,40-54,58-60H2,1-3H3/t67-,68-,69-/m1/s1.
What are the key properties of tris[(3R)-1-[3-(3-undecoxyphenyl)propanoyl]pyrrolidin-3-yl] phosphate?
tris[(3R)-1-[3-(3-undecoxyphenyl)propanoyl]pyrrolidin-3-yl] phosphate has a molecular weight of 1212.69 g/mol, XLogP of 17.57, 48 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(3R)-1-[3-(3-undecoxyphenyl)propanoyl]pyrrolidin-3-yl] phosphate is sourced from PubChem (CID 156692829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).