(2S)-1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoyl]pyrrolidine-2-carboxylic acid

C16H18N4O3 — CID 124696505

IUPAC(2S)-1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCc1nc(C)n(-c2ccc(C(=O)N3CCC[C@H]3C(=O)O)cc2)n1
InChIInChI=1S/C16H18N4O3/c1-10-17-11(2)20(18-10)13-7-5-12(6-8-13)15(21)19-9-3-4-14(19)16(22)23/h5-8,14H,3-4,9H2,1-2H3,(H,22,23)/t14-/m0/s1
InChIKeyKKWGEWBJWASPMB-AWEZNQCLSA-N
MW314.35 g/mol
LogP1.57
Rot. Bonds3

About (2S)-1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 124696505) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is (2S)-1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID124696505
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name(2S)-1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCc1nc(C)n(-c2ccc(C(=O)N3CCC[C@H]3C(=O)O)cc2)n1
InChIInChI=1S/C16H18N4O3/c1-10-17-11(2)20(18-10)13-7-5-12(6-8-13)15(21)19-9-3-4-14(19)16(22)23/h5-8,14H,3-4,9H2,1-2H3,(H,22,23)/t14-/m0/s1
InChIKeyKKWGEWBJWASPMB-AWEZNQCLSA-N
XLogP1.57
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[4-[(2R)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
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(2R)-1-(4-formylbenzoyl)pyrrolidine-2-carboxylic acid
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(2R)-1-[4-(4-propan-2-ylpiperazin-1-yl)benzoyl]pyrrolidine-2-carboxylic acid
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(2R)-1-(4-pyrazol-1-ylbenzoyl)pyrrolidine-2-carboxylic acid
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(2S)-1-[4-(dimethylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 15320435
(2S)-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 818098
1-(3-fluoro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 16775996
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CID 43355562
1-(3-chloro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 63194302
(2R)-1-[4-[(S)-methylsulfinyl]benzoyl]piperidine-2-carboxylic acid
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(2S)-1-(naphthalene-2-carbonyl)pyrrolidine-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoyl]pyrrolidine-2-carboxylic acid (CID 124696505) is (2S)-1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoyl]pyrrolidine-2-carboxylic acid is Cc1nc(C)n(-c2ccc(C(=O)N3CCC[C@H]3C(=O)O)cc2)n1.
What is the InChIKey of (2S)-1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KKWGEWBJWASPMB-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-10-17-11(2)20(18-10)13-7-5-12(6-8-13)15(21)19-9-3-4-14(19)16(22)23/h5-8,14H,3-4,9H2,1-2H3,(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 314.35 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 124696505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).