(3S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]pyrrolidine-3-carboxylic acid

C17H18N4O5 — CID 125148720

IUPAC(3S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(C(=O)N2CC[C@H](C(=O)O)C2)nnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H18N4O5/c1-10-15(16(22)20-5-4-11(9-20)17(23)24)18-19-21(10)12-2-3-13-14(8-12)26-7-6-25-13/h2-3,8,11H,4-7,9H2,1H3,(H,23,24)/t11-/m0/s1
InChIKeyNBOZBHIYUUYQKU-NSHDSACASA-N
MW358.35 g/mol
LogP0.89
Rot. Bonds3

About (3S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]pyrrolidine-3-carboxylic acid

(3S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 125148720) has the molecular formula C17H18N4O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is (3S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID125148720
Molecular FormulaC17H18N4O5
Molecular Weight358.35 g/mol
Exact Mass358.13
IUPAC Name(3S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(C(=O)N2CC[C@H](C(=O)O)C2)nnn1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H18N4O5/c1-10-15(16(22)20-5-4-11(9-20)17(23)24)18-19-21(10)12-2-3-13-14(8-12)26-7-6-25-13/h2-3,8,11H,4-7,9H2,1H3,(H,23,24)/t11-/m0/s1
InChIKeyNBOZBHIYUUYQKU-NSHDSACASA-N
XLogP0.89
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119560087
[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]methanone
CID 95973792
(3R)-1-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 125149150
(3R)-1-[5-methyl-1-(4-phenylphenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124697850
[3-(1-aminoethyl)piperidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]methanone
CID 119593059
(3R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125148690
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbothioamide
CID 53353124
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazol-4-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 86903313
(3S)-1-(5-methyl-1-quinolin-6-yltriazole-4-carbonyl)piperidine-3-carboxylic acid
CID 120514143
1-[1-(2-chlorophenyl)-5-methyltriazole-4-carbonyl]piperidine-3-carboxylic acid
CID 75469060
1-[1-(1,3-benzodioxol-5-yl)-5-methyltriazol-4-yl]ethanone
CID 82201489
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-N-[2-(methylamino)ethyl]triazole-4-carboxamide
CID 119500291

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]pyrrolidine-3-carboxylic acid (CID 125148720) is (3S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]pyrrolidine-3-carboxylic acid is Cc1c(C(=O)N2CC[C@H](C(=O)O)C2)nnn1-c1ccc2c(c1)OCCO2.
What is the InChIKey of (3S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NBOZBHIYUUYQKU-NSHDSACASA-N. The full InChI is InChI=1S/C17H18N4O5/c1-10-15(16(22)20-5-4-11(9-20)17(23)24)18-19-21(10)12-2-3-13-14(8-12)26-7-6-25-13/h2-3,8,11H,4-7,9H2,1H3,(H,23,24)/t11-/m0/s1.
What are the key properties of (3S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 358.35 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyltriazole-4-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125148720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).