(2R)-1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid

C14H14ClFN4O2 — CID 122038433

IUPAC(2R)-1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1Cc1cn(-c2ccc(F)c(Cl)c2)nn1
InChIInChI=1S/C14H14ClFN4O2/c15-11-6-10(3-4-12(11)16)20-8-9(17-18-20)7-19-5-1-2-13(19)14(21)22/h3-4,6,8,13H,1-2,5,7H2,(H,21,22)/t13-/m1/s1
InChIKeyGKNJPIQOHXMUFC-CYBMUJFWSA-N
MW324.74 g/mol
LogP2.11
Rot. Bonds4

About (2R)-1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid

(2R)-1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 122038433) has the molecular formula C14H14ClFN4O2 and a molecular weight of 324.74 g/mol. Its IUPAC name is (2R)-1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID122038433
Molecular FormulaC14H14ClFN4O2
Molecular Weight324.74 g/mol
Exact Mass324.08
IUPAC Name(2R)-1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1Cc1cn(-c2ccc(F)c(Cl)c2)nn1
InChIInChI=1S/C14H14ClFN4O2/c15-11-6-10(3-4-12(11)16)20-8-9(17-18-20)7-19-5-1-2-13(19)14(21)22/h3-4,6,8,13H,1-2,5,7H2,(H,21,22)/t13-/m1/s1
InChIKeyGKNJPIQOHXMUFC-CYBMUJFWSA-N
XLogP2.11
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.74
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[[1-(4-chlorophenyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid
CID 119914161
1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-6-methylpiperidine-3-carboxylic acid
CID 122124525
4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]cyclohexane-1-carboxylic acid
CID 120509901
1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 114850863
1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]pyrrolidine-2,5-dione
CID 75453950
4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide
CID 75519922
(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 96661922
(3R)-1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-3-methylpyrrolidine-2,5-dione
CID 97350153
(2R)-1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119914097
[(2R)-4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]morpholin-2-yl]methanol
CID 99853569
[1-(3-chloro-4-fluorophenyl)triazol-4-yl]-piperidin-1-ylmethanone
CID 168865679
(2S)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 86310024

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid (CID 122038433) is (2R)-1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1CCCN1Cc1cn(-c2ccc(F)c(Cl)c2)nn1.
What is the InChIKey of (2R)-1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GKNJPIQOHXMUFC-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H14ClFN4O2/c15-11-6-10(3-4-12(11)16)20-8-9(17-18-20)7-19-5-1-2-13(19)14(21)22/h3-4,6,8,13H,1-2,5,7H2,(H,21,22)/t13-/m1/s1.
What are the key properties of (2R)-1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 324.74 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122038433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).