(2S)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylic acid

C11H12N2O3 — CID 10560862

IUPAC(2S)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCC(=O)N1Cc1ccncc1
InChIInChI=1S/C11H12N2O3/c14-10-2-1-9(11(15)16)13(10)7-8-3-5-12-6-4-8/h3-6,9H,1-2,7H2,(H,15,16)/t9-/m0/s1
InChIKeyYKTVLTVPITVAQC-VIFPVBQESA-N
MW220.23 g/mol
LogP0.66
Rot. Bonds3

About (2S)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylic acid

(2S)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylic acid (PubChem CID 10560862) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is (2S)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylic acid
PubChem CID10560862
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name(2S)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCC(=O)N1Cc1ccncc1
InChIInChI=1S/C11H12N2O3/c14-10-2-1-9(11(15)16)13(10)7-8-3-5-12-6-4-8/h3-6,9H,1-2,7H2,(H,15,16)/t9-/m0/s1
InChIKeyYKTVLTVPITVAQC-VIFPVBQESA-N
XLogP0.66
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-cyanophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 19957318
(2S)-1-[[4-(dimethylamino)phenyl]methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 42127400
(2S)-1-[(4-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 22875200
5-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
CID 173311481
1-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-2-carboxylic acid
CID 67094985
N-ethylethanamine;(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 3042469
(2S)-1-[(2-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 10823634
(2R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 40516924
1-[(1-methyltriazol-4-yl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 107043962
1-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 15923287
5-oxo-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 114076043
1-[(5-chloroquinolin-8-yl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 103354702

Frequently Asked Questions

What is the IUPAC name of (2S)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylic acid (CID 10560862) is (2S)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCC(=O)N1Cc1ccncc1.
What is the InChIKey of (2S)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is YKTVLTVPITVAQC-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12N2O3/c14-10-2-1-9(11(15)16)13(10)7-8-3-5-12-6-4-8/h3-6,9H,1-2,7H2,(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylic acid?
(2S)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 220.23 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10560862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).