dibenzyl [(3R)-1-[4-[4-[2-(2-methylphenyl)ethyl]phenyl]butanoyl]pyrrolidin-3-yl] phosphate

C37H42NO5P — CID 168720844

IUPACdibenzyl [(3R)-1-[4-[4-[2-(2-methylphenyl)ethyl]phenyl]butanoyl]pyrrolidin-3-yl] phosphate
SMILESCc1ccccc1CCc1ccc(CCCC(=O)N2CC[C@@H](OP(=O)(OCc3ccccc3)OCc3ccccc3)C2)cc1
InChIInChI=1S/C37H42NO5P/c1-30-11-8-9-17-35(30)24-23-32-21-19-31(20-22-32)16-10-18-37(39)38-26-25-36(27-38)43-44(40,41-28-33-12-4-2-5-13-33)42-29-34-14-6-3-7-15-34/h2-9,11-15,17,19-22,36H,10,16,18,23-29H2,1H3/t36-/m1/s1
InChIKeyKBEIJGPIUVWKHL-PSXMRANNSA-N
MW611.72 g/mol
LogP8.26
Rot. Bonds15

About dibenzyl [(3R)-1-[4-[4-[2-(2-methylphenyl)ethyl]phenyl]butanoyl]pyrrolidin-3-yl] phosphate

dibenzyl [(3R)-1-[4-[4-[2-(2-methylphenyl)ethyl]phenyl]butanoyl]pyrrolidin-3-yl] phosphate (PubChem CID 168720844) has the molecular formula C37H42NO5P and a molecular weight of 611.72 g/mol. Its IUPAC name is dibenzyl [(3R)-1-[4-[4-[2-(2-methylphenyl)ethyl]phenyl]butanoyl]pyrrolidin-3-yl] phosphate.

Molecular Properties

Compound Namedibenzyl [(3R)-1-[4-[4-[2-(2-methylphenyl)ethyl]phenyl]butanoyl]pyrrolidin-3-yl] phosphate
PubChem CID168720844
Molecular FormulaC37H42NO5P
Molecular Weight611.72 g/mol
Exact Mass611.28
IUPAC Namedibenzyl [(3R)-1-[4-[4-[2-(2-methylphenyl)ethyl]phenyl]butanoyl]pyrrolidin-3-yl] phosphate
SMILESCc1ccccc1CCc1ccc(CCCC(=O)N2CC[C@@H](OP(=O)(OCc3ccccc3)OCc3ccccc3)C2)cc1
InChIInChI=1S/C37H42NO5P/c1-30-11-8-9-17-35(30)24-23-32-21-19-31(20-22-32)16-10-18-37(39)38-26-25-36(27-38)43-44(40,41-28-33-12-4-2-5-13-33)42-29-34-14-6-3-7-15-34/h2-9,11-15,17,19-22,36H,10,16,18,23-29H2,1H3/t36-/m1/s1
InChIKeyKBEIJGPIUVWKHL-PSXMRANNSA-N
XLogP8.26
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.72
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)-1-(4-phenylmethoxypiperidin-1-yl)butan-1-one
CID 55773001
1-[(3R)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-4-phenylbutan-1-one
CID 100756830
1-(3-hydroxypiperidin-1-yl)-4-(2-methylphenyl)butan-1-one
CID 115277015
1-(4-methylpiperidin-1-yl)-4-phenylbutan-1-one
CID 1122148
[(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl] acetate
CID 122691367
tris[1-[9-(4-hexylphenyl)nonanoyl]azetidin-3-yl] phosphate
CID 156692939
1-(4-chloro-3-methylpiperidin-1-yl)-4-phenylbutan-1-one
CID 114683070
1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-5-phenylpentan-1-one
CID 56875991
tris[(3R)-1-[3-(3-undecoxyphenyl)propanoyl]pyrrolidin-3-yl] phosphate
CID 156692829
1-[4-(2-hydroxyethoxy)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 82015841
1-[3-(ethoxymethyl)piperidin-1-yl]-4-(2-methylphenyl)butan-1-one
CID 110418717
4-[4-[(2-methylphenyl)methyl]phenyl]butanoic acid
CID 138459303

Frequently Asked Questions

What is the IUPAC name of dibenzyl [(3R)-1-[4-[4-[2-(2-methylphenyl)ethyl]phenyl]butanoyl]pyrrolidin-3-yl] phosphate?
The IUPAC name of dibenzyl [(3R)-1-[4-[4-[2-(2-methylphenyl)ethyl]phenyl]butanoyl]pyrrolidin-3-yl] phosphate (CID 168720844) is dibenzyl [(3R)-1-[4-[4-[2-(2-methylphenyl)ethyl]phenyl]butanoyl]pyrrolidin-3-yl] phosphate.
What is the SMILES notation for dibenzyl [(3R)-1-[4-[4-[2-(2-methylphenyl)ethyl]phenyl]butanoyl]pyrrolidin-3-yl] phosphate?
The canonical SMILES for dibenzyl [(3R)-1-[4-[4-[2-(2-methylphenyl)ethyl]phenyl]butanoyl]pyrrolidin-3-yl] phosphate is Cc1ccccc1CCc1ccc(CCCC(=O)N2CC[C@@H](OP(=O)(OCc3ccccc3)OCc3ccccc3)C2)cc1.
What is the InChIKey of dibenzyl [(3R)-1-[4-[4-[2-(2-methylphenyl)ethyl]phenyl]butanoyl]pyrrolidin-3-yl] phosphate?
The InChIKey is KBEIJGPIUVWKHL-PSXMRANNSA-N. The full InChI is InChI=1S/C37H42NO5P/c1-30-11-8-9-17-35(30)24-23-32-21-19-31(20-22-32)16-10-18-37(39)38-26-25-36(27-38)43-44(40,41-28-33-12-4-2-5-13-33)42-29-34-14-6-3-7-15-34/h2-9,11-15,17,19-22,36H,10,16,18,23-29H2,1H3/t36-/m1/s1.
What are the key properties of dibenzyl [(3R)-1-[4-[4-[2-(2-methylphenyl)ethyl]phenyl]butanoyl]pyrrolidin-3-yl] phosphate?
dibenzyl [(3R)-1-[4-[4-[2-(2-methylphenyl)ethyl]phenyl]butanoyl]pyrrolidin-3-yl] phosphate has a molecular weight of 611.72 g/mol, XLogP of 8.26, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl [(3R)-1-[4-[4-[2-(2-methylphenyl)ethyl]phenyl]butanoyl]pyrrolidin-3-yl] phosphate is sourced from PubChem (CID 168720844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).