1-[(2-cyano-3-pyridinyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid

C12H13N3O3 — CID 114351750

IUPAC1-[(2-cyano-3-pyridinyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESN#Cc1ncccc1CN1CC(O)CC1C(=O)O
InChIInChI=1S/C12H13N3O3/c13-5-10-8(2-1-3-14-10)6-15-7-9(16)4-11(15)12(17)18/h1-3,9,11,16H,4,6-7H2,(H,17,18)
InChIKeyJZYYBKDYZFTXPR-UHFFFAOYSA-N
MW247.25 g/mol
LogP-0.03
Rot. Bonds3

About 1-[(2-cyano-3-pyridinyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid

1-[(2-cyano-3-pyridinyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 114351750) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 1-[(2-cyano-3-pyridinyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-cyano-3-pyridinyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID114351750
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name1-[(2-cyano-3-pyridinyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESN#Cc1ncccc1CN1CC(O)CC1C(=O)O
InChIInChI=1S/C12H13N3O3/c13-5-10-8(2-1-3-14-10)6-15-7-9(16)4-11(15)12(17)18/h1-3,9,11,16H,4,6-7H2,(H,17,18)
InChIKeyJZYYBKDYZFTXPR-UHFFFAOYSA-N
XLogP-0.03
TPSA97.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-cyano-3-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 62893590
1-[(6-fluoroquinolin-8-yl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351327
(2S,4S)-1-[(2-cyano-3-pyridinyl)sulfonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 106593338
4-hydroxy-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylic acid
CID 114351359
1-[(2-ethoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351656
1-[(2-cyano-3-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 62893250
ethyl 1-[(2-cyano-3-pyridinyl)methyl]pyrrolidine-2-carboxylate
CID 62895670
3-[(2,3,5-trimethylpiperidin-1-yl)methyl]pyridine-2-carbonitrile
CID 114593285
1-[(2,4-dichlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351539
1-[[2-(difluoromethoxy)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351798
4-hydroxy-1-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-2-carboxylic acid
CID 114351352
2-[1-[(2-cyano-3-pyridinyl)methyl]piperidin-4-yl]oxyacetic acid
CID 63904911

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyano-3-pyridinyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2-cyano-3-pyridinyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 114351750) is 1-[(2-cyano-3-pyridinyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-cyano-3-pyridinyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-cyano-3-pyridinyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid is N#Cc1ncccc1CN1CC(O)CC1C(=O)O.
What is the InChIKey of 1-[(2-cyano-3-pyridinyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is JZYYBKDYZFTXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c13-5-10-8(2-1-3-14-10)6-15-7-9(16)4-11(15)12(17)18/h1-3,9,11,16H,4,6-7H2,(H,17,18).
What are the key properties of 1-[(2-cyano-3-pyridinyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid?
1-[(2-cyano-3-pyridinyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of -0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyano-3-pyridinyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 114351750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).