(4-tert-butylphenyl)-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone

C17H22N4O — CID 124760499

IUPAC(4-tert-butylphenyl)-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CC[C@H](n3nccn3)C2)cc1
InChIInChI=1S/C17H22N4O/c1-17(2,3)14-6-4-13(5-7-14)16(22)20-11-8-15(12-20)21-18-9-10-19-21/h4-7,9-10,15H,8,11-12H2,1-3H3/t15-/m0/s1
InChIKeyNAWLZAGLGMXVHJ-HNNXBMFYSA-N
MW298.39 g/mol
LogP2.66
Rot. Bonds2

About (4-tert-butylphenyl)-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone

(4-tert-butylphenyl)-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 124760499) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
PubChem CID124760499
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name(4-tert-butylphenyl)-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CC[C@H](n3nccn3)C2)cc1
InChIInChI=1S/C17H22N4O/c1-17(2,3)14-6-4-13(5-7-14)16(22)20-11-8-15(12-20)21-18-9-10-19-21/h4-7,9-10,15H,8,11-12H2,1-3H3/t15-/m0/s1
InChIKeyNAWLZAGLGMXVHJ-HNNXBMFYSA-N
XLogP2.66
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-fluorophenyl)-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 124759378
(4-ethoxyphenyl)-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 121178518
[4-(triazol-2-yl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 121164835
[4-(2-methoxyethoxy)phenyl]-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 124891782
(4-tert-butylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 58949513
(4-tert-butylphenyl)-[(3S)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]methanone
CID 95309072
(4-tert-butylphenyl)-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 121450401
(3-fluoro-4-methoxyphenyl)-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 124892538
(4-tert-butylphenyl)-[3-(4-cyclopropyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121190591
phenyl-[4-(triazol-2-yl)piperidin-1-yl]methanone
CID 121164762
[3-(dimethylamino)phenyl]-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 121178515
(4-tert-butylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413934

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone (CID 124760499) is (4-tert-butylphenyl)-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone is CC(C)(C)c1ccc(C(=O)N2CC[C@H](n3nccn3)C2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is NAWLZAGLGMXVHJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-17(2,3)14-6-4-13(5-7-14)16(22)20-11-8-15(12-20)21-18-9-10-19-21/h4-7,9-10,15H,8,11-12H2,1-3H3/t15-/m0/s1.
What are the key properties of (4-tert-butylphenyl)-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone?
(4-tert-butylphenyl)-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 298.39 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 124760499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).