2H-benzotriazol-5-yl-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone

C13H16N4O3 — CID 72925092

IUPAC2H-benzotriazol-5-yl-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone
SMILESC[C@@]1(O)CCN(C(=O)c2ccc3n[nH]nc3c2)C[C@@H]1O
InChIInChI=1S/C13H16N4O3/c1-13(20)4-5-17(7-11(13)18)12(19)8-2-3-9-10(6-8)15-16-14-9/h2-3,6,11,18,20H,4-5,7H2,1H3,(H,14,15,16)/t11-,13+/m0/s1
InChIKeyXMLVXJHQJPPAPC-WCQYABFASA-N
MW276.30 g/mol
LogP-0.08
Rot. Bonds1

About 2H-benzotriazol-5-yl-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone

2H-benzotriazol-5-yl-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone (PubChem CID 72925092) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 2H-benzotriazol-5-yl-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name2H-benzotriazol-5-yl-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone
PubChem CID72925092
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name2H-benzotriazol-5-yl-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone
SMILESC[C@@]1(O)CCN(C(=O)c2ccc3n[nH]nc3c2)C[C@@H]1O
InChIInChI=1S/C13H16N4O3/c1-13(20)4-5-17(7-11(13)18)12(19)8-2-3-9-10(6-8)15-16-14-9/h2-3,6,11,18,20H,4-5,7H2,1H3,(H,14,15,16)/t11-,13+/m0/s1
InChIKeyXMLVXJHQJPPAPC-WCQYABFASA-N
XLogP-0.08
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 5-0.08
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
[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 72936321
4-[(3S,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-6-ethyl-1H-pyridin-2-one
CID 72890012
2H-benzotriazol-5-yl-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62371858
2H-benzotriazol-5-yl-[(3S)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 124985934
1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl(2H-benzotriazol-5-yl)methanone;hydrochloride
CID 118270448
(6S)-1-acetyl-4-(2H-benzotriazole-5-carbonyl)-N-methyl-1,4-diazepane-6-carboxamide
CID 125002621
8-(2H-benzotriazole-5-carbonyl)-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 91782990
2H-benzotriazol-5-yl-[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 110115037
4-[[1-(2H-benzotriazole-5-carbonyl)pyrrolidin-3-yl]amino]piperidine-1-carboxylic acid
CID 123915224
2H-benzotriazol-5-yl-[(3S)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methanone
CID 94821961
2H-benzotriazol-5-yl-[(4S)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]methanone
CID 125008475

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-yl-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone?
The IUPAC name of 2H-benzotriazol-5-yl-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone (CID 72925092) is 2H-benzotriazol-5-yl-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone.
What is the SMILES notation for 2H-benzotriazol-5-yl-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone?
The canonical SMILES for 2H-benzotriazol-5-yl-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone is C[C@@]1(O)CCN(C(=O)c2ccc3n[nH]nc3c2)C[C@@H]1O.
What is the InChIKey of 2H-benzotriazol-5-yl-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone?
The InChIKey is XMLVXJHQJPPAPC-WCQYABFASA-N. The full InChI is InChI=1S/C13H16N4O3/c1-13(20)4-5-17(7-11(13)18)12(19)8-2-3-9-10(6-8)15-16-14-9/h2-3,6,11,18,20H,4-5,7H2,1H3,(H,14,15,16)/t11-,13+/m0/s1.
What are the key properties of 2H-benzotriazol-5-yl-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone?
2H-benzotriazol-5-yl-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone has a molecular weight of 276.30 g/mol, XLogP of -0.08, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-5-yl-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 72925092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).