4-[[1-(2H-benzotriazole-5-carbonyl)pyrrolidin-3-yl]amino]piperidine-1-carboxylic acid

C17H22N6O3 — CID 123915224

IUPAC4-[[1-(2H-benzotriazole-5-carbonyl)pyrrolidin-3-yl]amino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(NC2CCN(C(=O)c3ccc4n[nH]nc4c3)C2)CC1
InChIInChI=1S/C17H22N6O3/c24-16(11-1-2-14-15(9-11)20-21-19-14)23-8-5-13(10-23)18-12-3-6-22(7-4-12)17(25)26/h1-2,9,12-13,18H,3-8,10H2,(H,25,26)(H,19,20,21)
InChIKeyGTWVSWPVSKYFOH-UHFFFAOYSA-N
MW358.40 g/mol
LogP0.90
Rot. Bonds3

About 4-[[1-(2H-benzotriazole-5-carbonyl)pyrrolidin-3-yl]amino]piperidine-1-carboxylic acid

4-[[1-(2H-benzotriazole-5-carbonyl)pyrrolidin-3-yl]amino]piperidine-1-carboxylic acid (PubChem CID 123915224) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 4-[[1-(2H-benzotriazole-5-carbonyl)pyrrolidin-3-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(2H-benzotriazole-5-carbonyl)pyrrolidin-3-yl]amino]piperidine-1-carboxylic acid
PubChem CID123915224
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Name4-[[1-(2H-benzotriazole-5-carbonyl)pyrrolidin-3-yl]amino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(NC2CCN(C(=O)c3ccc4n[nH]nc4c3)C2)CC1
InChIInChI=1S/C17H22N6O3/c24-16(11-1-2-14-15(9-11)20-21-19-14)23-8-5-13(10-23)18-12-3-6-22(7-4-12)17(25)26/h1-2,9,12-13,18H,3-8,10H2,(H,25,26)(H,19,20,21)
InChIKeyGTWVSWPVSKYFOH-UHFFFAOYSA-N
XLogP0.90
TPSA114.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2H-benzotriazol-5-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029470
2H-benzotriazol-5-yl-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62371858
1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl(2H-benzotriazol-5-yl)methanone;hydrochloride
CID 118270448
2H-benzotriazol-5-yl-[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 125001721
(1S,5R)-6-(2H-benzotriazole-5-carbonylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 90435522
2H-benzotriazol-5-yl-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone
CID 72925092
(6S)-1-acetyl-4-(2H-benzotriazole-5-carbonyl)-N-methyl-1,4-diazepane-6-carboxamide
CID 125002621
2H-benzotriazol-5-yl-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 124973256
1-(2H-benzotriazole-5-carbonyl)-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 99816380
(2S)-1-(2H-benzotriazole-5-carbonyl)piperidine-2-carboxylic acid
CID 66263146
2H-benzotriazol-5-yl-(3-pyrazin-2-ylpiperidin-1-yl)methanone
CID 110102495
2H-benzotriazol-5-yl-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]methanone
CID 56910480

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2H-benzotriazole-5-carbonyl)pyrrolidin-3-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[1-(2H-benzotriazole-5-carbonyl)pyrrolidin-3-yl]amino]piperidine-1-carboxylic acid (CID 123915224) is 4-[[1-(2H-benzotriazole-5-carbonyl)pyrrolidin-3-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(2H-benzotriazole-5-carbonyl)pyrrolidin-3-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[1-(2H-benzotriazole-5-carbonyl)pyrrolidin-3-yl]amino]piperidine-1-carboxylic acid is O=C(O)N1CCC(NC2CCN(C(=O)c3ccc4n[nH]nc4c3)C2)CC1.
What is the InChIKey of 4-[[1-(2H-benzotriazole-5-carbonyl)pyrrolidin-3-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is GTWVSWPVSKYFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3/c24-16(11-1-2-14-15(9-11)20-21-19-14)23-8-5-13(10-23)18-12-3-6-22(7-4-12)17(25)26/h1-2,9,12-13,18H,3-8,10H2,(H,25,26)(H,19,20,21).
What are the key properties of 4-[[1-(2H-benzotriazole-5-carbonyl)pyrrolidin-3-yl]amino]piperidine-1-carboxylic acid?
4-[[1-(2H-benzotriazole-5-carbonyl)pyrrolidin-3-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 358.40 g/mol, XLogP of 0.90, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2H-benzotriazole-5-carbonyl)pyrrolidin-3-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 123915224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).