[(3R)-3-(benzotriazol-1-ylmethyl)pyrrolidin-1-yl]-phenylmethanone

C18H18N4O — CID 129481081

IUPAC[(3R)-3-(benzotriazol-1-ylmethyl)pyrrolidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CC[C@@H](Cn2nnc3ccccc32)C1
InChIInChI=1S/C18H18N4O/c23-18(15-6-2-1-3-7-15)21-11-10-14(12-21)13-22-17-9-5-4-8-16(17)19-20-22/h1-9,14H,10-13H2/t14-/m1/s1
InChIKeyHDWHWLPTPGDZBQ-CQSZACIVSA-N
MW306.37 g/mol
LogP2.59
Rot. Bonds3

About [(3R)-3-(benzotriazol-1-ylmethyl)pyrrolidin-1-yl]-phenylmethanone

[(3R)-3-(benzotriazol-1-ylmethyl)pyrrolidin-1-yl]-phenylmethanone (PubChem CID 129481081) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is [(3R)-3-(benzotriazol-1-ylmethyl)pyrrolidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R)-3-(benzotriazol-1-ylmethyl)pyrrolidin-1-yl]-phenylmethanone
PubChem CID129481081
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name[(3R)-3-(benzotriazol-1-ylmethyl)pyrrolidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CC[C@@H](Cn2nnc3ccccc32)C1
InChIInChI=1S/C18H18N4O/c23-18(15-6-2-1-3-7-15)21-11-10-14(12-21)13-22-17-9-5-4-8-16(17)19-20-22/h1-9,14H,10-13H2/t14-/m1/s1
InChIKeyHDWHWLPTPGDZBQ-CQSZACIVSA-N
XLogP2.59
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(benzotriazol-1-yl)ethanone
CID 154795469
2-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 129481188
3-[(1-methylpiperidin-3-yl)methyl]benzotriazole-5-carboxylic acid
CID 82784140
5-(benzotriazol-1-ylmethyl)oxolane-2-carboxylic acid
CID 62299948
2-(benzotriazol-1-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 166227750
[(3R)-3-[[4-[[(3R)-oxolan-3-yl]methyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-phenylmethanone
CID 124740652
phenyl-[(3R)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 100748063
[3-[[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-phenylmethanone
CID 139939767
[4-[(1-benzoylpyrrolidin-3-yl)methyl]piperazin-1-yl]-(1-methylpyrrolidin-2-yl)methanone
CID 127265903
2-(benzotriazol-1-yl)-1-(4-methyl-3-phenylpiperidin-1-yl)ethanone
CID 166349781
[4-[[(3S)-1-benzoylpyrrolidin-3-yl]methyl]piperazin-1-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone
CID 129481889
1-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)-2-(benzotriazol-1-yl)ethanone
CID 166245049

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(benzotriazol-1-ylmethyl)pyrrolidin-1-yl]-phenylmethanone?
The IUPAC name of [(3R)-3-(benzotriazol-1-ylmethyl)pyrrolidin-1-yl]-phenylmethanone (CID 129481081) is [(3R)-3-(benzotriazol-1-ylmethyl)pyrrolidin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3R)-3-(benzotriazol-1-ylmethyl)pyrrolidin-1-yl]-phenylmethanone?
The canonical SMILES for [(3R)-3-(benzotriazol-1-ylmethyl)pyrrolidin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CC[C@@H](Cn2nnc3ccccc32)C1.
What is the InChIKey of [(3R)-3-(benzotriazol-1-ylmethyl)pyrrolidin-1-yl]-phenylmethanone?
The InChIKey is HDWHWLPTPGDZBQ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H18N4O/c23-18(15-6-2-1-3-7-15)21-11-10-14(12-21)13-22-17-9-5-4-8-16(17)19-20-22/h1-9,14H,10-13H2/t14-/m1/s1.
What are the key properties of [(3R)-3-(benzotriazol-1-ylmethyl)pyrrolidin-1-yl]-phenylmethanone?
[(3R)-3-(benzotriazol-1-ylmethyl)pyrrolidin-1-yl]-phenylmethanone has a molecular weight of 306.37 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(benzotriazol-1-ylmethyl)pyrrolidin-1-yl]-phenylmethanone is sourced from PubChem (CID 129481081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).