methyl (3S,4R)-4-(4-hydroxyphenyl)-1-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-3-carboxylate

C19H21N3O4 — CID 166245865

IUPACmethyl (3S,4R)-4-(4-hydroxyphenyl)-1-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)NCc2cccnc2)C[C@H]1c1ccc(O)cc1
InChIInChI=1S/C19H21N3O4/c1-26-18(24)17-12-22(11-16(17)14-4-6-15(23)7-5-14)19(25)21-10-13-3-2-8-20-9-13/h2-9,16-17,23H,10-12H2,1H3,(H,21,25)/t16-,17+/m0/s1
InChIKeyWLBZDEAEPGASPH-DLBZAZTESA-N
MW355.39 g/mol
LogP1.89
Rot. Bonds4

About methyl (3S,4R)-4-(4-hydroxyphenyl)-1-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-3-carboxylate

methyl (3S,4R)-4-(4-hydroxyphenyl)-1-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-3-carboxylate (PubChem CID 166245865) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is methyl (3S,4R)-4-(4-hydroxyphenyl)-1-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-4-(4-hydroxyphenyl)-1-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-3-carboxylate
PubChem CID166245865
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Namemethyl (3S,4R)-4-(4-hydroxyphenyl)-1-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)NCc2cccnc2)C[C@H]1c1ccc(O)cc1
InChIInChI=1S/C19H21N3O4/c1-26-18(24)17-12-22(11-16(17)14-4-6-15(23)7-5-14)19(25)21-10-13-3-2-8-20-9-13/h2-9,16-17,23H,10-12H2,1H3,(H,21,25)/t16-,17+/m0/s1
InChIKeyWLBZDEAEPGASPH-DLBZAZTESA-N
XLogP1.89
TPSA91.76 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 ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[[(3R,4S)-3-(4-hydroxyphenyl)-4-methoxycarbonylpyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020054
2-[1-(pyridin-3-ylmethylcarbamoyl)azetidin-3-yl]acetic acid
CID 64619006
3-hydroxy-4-propan-2-yloxy-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
CID 156608806
(1S,5S)-8-propan-2-yl-N-(pyridin-3-ylmethyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 98255743
1-benzoyl-4-phenyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 42680157
4-methylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 47125297
(3R,4R)-4-amino-1-methyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 89470272
1-benzoyl-4-(2-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 42681375
4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108617
4-butyl-N-(pyridin-3-ylmethyl)piperidine-1-carboxamide
CID 23381452
2-[1-(pyridin-3-ylmethylcarbamoyl)piperidin-3-yl]acetic acid
CID 62691175
1-O-tert-butyl 3-O-methyl (3S)-4-pyridin-4-ylpyrrolidine-1,3-dicarboxylate
CID 177024123

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-4-(4-hydroxyphenyl)-1-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-4-(4-hydroxyphenyl)-1-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-3-carboxylate (CID 166245865) is methyl (3S,4R)-4-(4-hydroxyphenyl)-1-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-4-(4-hydroxyphenyl)-1-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-4-(4-hydroxyphenyl)-1-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-3-carboxylate is COC(=O)[C@@H]1CN(C(=O)NCc2cccnc2)C[C@H]1c1ccc(O)cc1.
What is the InChIKey of methyl (3S,4R)-4-(4-hydroxyphenyl)-1-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-3-carboxylate?
The InChIKey is WLBZDEAEPGASPH-DLBZAZTESA-N. The full InChI is InChI=1S/C19H21N3O4/c1-26-18(24)17-12-22(11-16(17)14-4-6-15(23)7-5-14)19(25)21-10-13-3-2-8-20-9-13/h2-9,16-17,23H,10-12H2,1H3,(H,21,25)/t16-,17+/m0/s1.
What are the key properties of methyl (3S,4R)-4-(4-hydroxyphenyl)-1-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-3-carboxylate?
methyl (3S,4R)-4-(4-hydroxyphenyl)-1-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-3-carboxylate has a molecular weight of 355.39 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-4-(4-hydroxyphenyl)-1-(pyridin-3-ylmethylcarbamoyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 166245865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).