(2S,4S)-4-[4-(3-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid;hydrochloride

C14H17ClN4O3 — CID 154887603

IUPAC(2S,4S)-4-[4-(3-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCOc1cccc(-c2cn([C@@H]3CN[C@H](C(=O)O)C3)nn2)c1.Cl
InChIInChI=1S/C14H16N4O3.ClH/c1-21-11-4-2-3-9(5-11)13-8-18(17-16-13)10-6-12(14(19)20)15-7-10;/h2-5,8,10,12,15H,6-7H2,1H3,(H,19,20);1H/t10-,12-;/m0./s1
InChIKeyNKYUCDDVZMKGKO-JGAZGGJJSA-N
MW324.77 g/mol
LogP1.36
Rot. Bonds4

About (2S,4S)-4-[4-(3-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid;hydrochloride

(2S,4S)-4-[4-(3-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 154887603) has the molecular formula C14H17ClN4O3 and a molecular weight of 324.77 g/mol. Its IUPAC name is (2S,4S)-4-[4-(3-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-4-[4-(3-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID154887603
Molecular FormulaC14H17ClN4O3
Molecular Weight324.77 g/mol
Exact Mass324.10
IUPAC Name(2S,4S)-4-[4-(3-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCOc1cccc(-c2cn([C@@H]3CN[C@H](C(=O)O)C3)nn2)c1.Cl
InChIInChI=1S/C14H16N4O3.ClH/c1-21-11-4-2-3-9(5-11)13-8-18(17-16-13)10-6-12(14(19)20)15-7-10;/h2-5,8,10,12,15H,6-7H2,1H3,(H,19,20);1H/t10-,12-;/m0./s1
InChIKeyNKYUCDDVZMKGKO-JGAZGGJJSA-N
XLogP1.36
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4S)-4-[4-(2-chloro-4-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid
CID 155315569
(2S,4S)-4-[4-(2-chlorophenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid
CID 56713119
(2S,4S)-4-[4-[[(3-methoxybenzoyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide;hydrochloride
CID 154892499
(2S,4R)-4-[4-(4-chlorophenyl)triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
CID 56701877
4-[[(Z)-2-amino-2-(3-methoxyphenyl)ethenyl]amino]pyrrolidine-2-carboxylic acid
CID 155323037
(2S,4R)-N,N-diethyl-4-(4-pyridin-2-yltriazol-1-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 154885795
1-(azetidin-3-yl)-4-[3-(methoxymethyl)phenyl]triazole
CID 113414938
1-(azetidin-3-yl)-N-(3-methoxyphenyl)-N-methyltriazole-4-carboxamide
CID 79318707
(3-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 91892206
[3-(4-cyclopropyltriazol-1-yl)azetidin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone
CID 121189969
(4-methoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121149874
3-(2,4-dimethoxyphenyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121149980

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[4-(3-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of (2S,4S)-4-[4-(3-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 154887603) is (2S,4S)-4-[4-(3-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (2S,4S)-4-[4-(3-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (2S,4S)-4-[4-(3-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid;hydrochloride is COc1cccc(-c2cn([C@@H]3CN[C@H](C(=O)O)C3)nn2)c1.Cl.
What is the InChIKey of (2S,4S)-4-[4-(3-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is NKYUCDDVZMKGKO-JGAZGGJJSA-N. The full InChI is InChI=1S/C14H16N4O3.ClH/c1-21-11-4-2-3-9(5-11)13-8-18(17-16-13)10-6-12(14(19)20)15-7-10;/h2-5,8,10,12,15H,6-7H2,1H3,(H,19,20);1H/t10-,12-;/m0./s1.
What are the key properties of (2S,4S)-4-[4-(3-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid;hydrochloride?
(2S,4S)-4-[4-(3-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 324.77 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[4-(3-methoxyphenyl)triazol-1-yl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 154887603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).