2H-benzotriazol-5-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

C11H12N4O2 — CID 79029470

IUPAC2H-benzotriazol-5-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1ccc2n[nH]nc2c1)N1CC[C@H](O)C1
InChIInChI=1S/C11H12N4O2/c16-8-3-4-15(6-8)11(17)7-1-2-9-10(5-7)13-14-12-9/h1-2,5,8,16H,3-4,6H2,(H,12,13,14)/t8-/m0/s1
InChIKeyOPSZZYTZKIWPEJ-QMMMGPOBSA-N
MW232.24 g/mol
LogP0.16
Rot. Bonds1

About 2H-benzotriazol-5-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

2H-benzotriazol-5-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 79029470) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2H-benzotriazol-5-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name2H-benzotriazol-5-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID79029470
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name2H-benzotriazol-5-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1ccc2n[nH]nc2c1)N1CC[C@H](O)C1
InChIInChI=1S/C11H12N4O2/c16-8-3-4-15(6-8)11(17)7-1-2-9-10(5-7)13-14-12-9/h1-2,5,8,16H,3-4,6H2,(H,12,13,14)/t8-/m0/s1
InChIKeyOPSZZYTZKIWPEJ-QMMMGPOBSA-N
XLogP0.16
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
4-[[1-(2H-benzotriazole-5-carbonyl)pyrrolidin-3-yl]amino]piperidine-1-carboxylic acid
CID 123915224
(3,4-dichlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261191
2H-benzotriazol-5-yl-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone
CID 72925092
2H-benzotriazol-5-yl-[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 125001721
(3-hydroxypyrrolidin-1-yl)-(1H-indazol-5-yl)methanone
CID 62916238
2H-benzotriazol-5-yl-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 124973256
(4-hydroxy-3-methylphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 59238538
(3-chloro-4-hydroxyphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62918769
(3-fluorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261910
(3-hydroxypyrrolidin-1-yl)-pyridin-4-ylmethanone
CID 62917595

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of 2H-benzotriazol-5-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (CID 79029470) is 2H-benzotriazol-5-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for 2H-benzotriazol-5-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for 2H-benzotriazol-5-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is O=C(c1ccc2n[nH]nc2c1)N1CC[C@H](O)C1.
What is the InChIKey of 2H-benzotriazol-5-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is OPSZZYTZKIWPEJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12N4O2/c16-8-3-4-15(6-8)11(17)7-1-2-9-10(5-7)13-14-12-9/h1-2,5,8,16H,3-4,6H2,(H,12,13,14)/t8-/m0/s1.
What are the key properties of 2H-benzotriazol-5-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
2H-benzotriazol-5-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 232.24 g/mol, XLogP of 0.16, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-5-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 79029470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).