methyl 5-oxo-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-3-carboxylate

C18H18N2O3 — CID 50879682

IUPACmethyl 5-oxo-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2ccc(Cc3ccncc3)cc2)C1
InChIInChI=1S/C18H18N2O3/c1-23-18(22)15-11-17(21)20(12-15)16-4-2-13(3-5-16)10-14-6-8-19-9-7-14/h2-9,15H,10-12H2,1H3
InChIKeyYNWOCVVZPIKTRH-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.20
Rot. Bonds4

About methyl 5-oxo-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-3-carboxylate

methyl 5-oxo-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-3-carboxylate (PubChem CID 50879682) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is methyl 5-oxo-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-3-carboxylate
PubChem CID50879682
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Namemethyl 5-oxo-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2ccc(Cc3ccncc3)cc2)C1
InChIInChI=1S/C18H18N2O3/c1-23-18(22)15-11-17(21)20(12-15)16-4-2-13(3-5-16)10-14-6-8-19-9-7-14/h2-9,15H,10-12H2,1H3
InChIKeyYNWOCVVZPIKTRH-UHFFFAOYSA-N
XLogP2.20
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-oxo-1-pyridin-4-ylpyrrolidine-3-carboxylate
CID 168695333
methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246
5-oxo-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-3-carbonyl chloride
CID 50879693
methyl 1-[4-(2-methoxy-2-oxoethyl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 168693290
1-(3,4-dimethoxyphenyl)-5-oxo-N-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 46578301
methyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 758329
methyl 1-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 168693266
(4-benzylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057134
methyl 5-oxo-1-pyridin-3-ylpyrrolidine-3-carboxylate
CID 50873886
methyl (3R)-1-[4-[(4-chlorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 1272534
methyl 1-[4-[(4-chlorophenyl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 5165669
methyl 5-oxo-1-(4-propoxyphenyl)pyrrolidine-3-carboxylate
CID 10446211

Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 5-oxo-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-3-carboxylate (CID 50879682) is methyl 5-oxo-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 5-oxo-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 5-oxo-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2ccc(Cc3ccncc3)cc2)C1.
What is the InChIKey of methyl 5-oxo-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-3-carboxylate?
The InChIKey is YNWOCVVZPIKTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-23-18(22)15-11-17(21)20(12-15)16-4-2-13(3-5-16)10-14-6-8-19-9-7-14/h2-9,15H,10-12H2,1H3.
What are the key properties of methyl 5-oxo-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-3-carboxylate?
methyl 5-oxo-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-3-carboxylate has a molecular weight of 310.35 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 50879682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).