methyl 4-[4-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]benzoate

C20H21NO5 — CID 126446740

IUPACmethyl 4-[4-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(=O)N3CC[C@](O)(CO)C3)cc2)cc1
InChIInChI=1S/C20H21NO5/c1-26-19(24)17-8-4-15(5-9-17)14-2-6-16(7-3-14)18(23)21-11-10-20(25,12-21)13-22/h2-9,22,25H,10-13H2,1H3/t20-/m1/s1
InChIKeyINFNVIHZLLEQCJ-HXUWFJFHSA-N
MW355.39 g/mol
LogP1.71
Rot. Bonds4

About methyl 4-[4-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]benzoate

methyl 4-[4-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]benzoate (PubChem CID 126446740) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is methyl 4-[4-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]benzoate
PubChem CID126446740
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Namemethyl 4-[4-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(=O)N3CC[C@](O)(CO)C3)cc2)cc1
InChIInChI=1S/C20H21NO5/c1-26-19(24)17-8-4-15(5-9-17)14-2-6-16(7-3-14)18(23)21-11-10-20(25,12-21)13-22/h2-9,22,25H,10-13H2,1H3/t20-/m1/s1
InChIKeyINFNVIHZLLEQCJ-HXUWFJFHSA-N
XLogP1.71
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]benzoate?
The IUPAC name of methyl 4-[4-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]benzoate (CID 126446740) is methyl 4-[4-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]benzoate?
The canonical SMILES for methyl 4-[4-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]benzoate is COC(=O)c1ccc(-c2ccc(C(=O)N3CC[C@](O)(CO)C3)cc2)cc1.
What is the InChIKey of methyl 4-[4-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]benzoate?
The InChIKey is INFNVIHZLLEQCJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H21NO5/c1-26-19(24)17-8-4-15(5-9-17)14-2-6-16(7-3-14)18(23)21-11-10-20(25,12-21)13-22/h2-9,22,25H,10-13H2,1H3/t20-/m1/s1.
What are the key properties of methyl 4-[4-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]benzoate?
methyl 4-[4-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]benzoate has a molecular weight of 355.39 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(3R)-3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]benzoate is sourced from PubChem (CID 126446740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).