(1-tert-butyl-1,2,4-triazol-3-yl)-[(2S,4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methanone

C15H22N6O2 — CID 154762137

IUPAC(1-tert-butyl-1,2,4-triazol-3-yl)-[(2S,4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methanone
SMILESCO[C@@H]1C[C@@H](c2ncc[nH]2)N(C(=O)c2ncn(C(C)(C)C)n2)C1
InChIInChI=1S/C15H22N6O2/c1-15(2,3)21-9-18-13(19-21)14(22)20-8-10(23-4)7-11(20)12-16-5-6-17-12/h5-6,9-11H,7-8H2,1-4H3,(H,16,17)/t10-,11+/m1/s1
InChIKeyRONWVLAQESMFGU-MNOVXSKESA-N
MW318.38 g/mol
LogP1.36
Rot. Bonds3

About (1-tert-butyl-1,2,4-triazol-3-yl)-[(2S,4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methanone

(1-tert-butyl-1,2,4-triazol-3-yl)-[(2S,4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methanone (PubChem CID 154762137) has the molecular formula C15H22N6O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is (1-tert-butyl-1,2,4-triazol-3-yl)-[(2S,4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1-tert-butyl-1,2,4-triazol-3-yl)-[(2S,4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methanone
PubChem CID154762137
Molecular FormulaC15H22N6O2
Molecular Weight318.38 g/mol
Exact Mass318.18
IUPAC Name(1-tert-butyl-1,2,4-triazol-3-yl)-[(2S,4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methanone
SMILESCO[C@@H]1C[C@@H](c2ncc[nH]2)N(C(=O)c2ncn(C(C)(C)C)n2)C1
InChIInChI=1S/C15H22N6O2/c1-15(2,3)21-9-18-13(19-21)14(22)20-8-10(23-4)7-11(20)12-16-5-6-17-12/h5-6,9-11H,7-8H2,1-4H3,(H,16,17)/t10-,11+/m1/s1
InChIKeyRONWVLAQESMFGU-MNOVXSKESA-N
XLogP1.36
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1H-imidazo[4,5-b]pyridin-5-yl-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methanone
CID 154765161
(1-cyclobutylpyrazol-4-yl)-[(2S,4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methanone
CID 167867342
4-chloro-3-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidine-1-carbonyl]benzonitrile
CID 167987275
[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]-(4-morpholin-4-yl-2-pyridinyl)methanone
CID 154784880
(3-ethoxy-1,2-oxazol-5-yl)-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methanone
CID 154765171
(7-chloro-3-methyl-1H-indol-2-yl)-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methanone
CID 154784698
(2S,4S)-2-(1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylic acid
CID 89103770
3-[(4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]sulfonyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
CID 167931781
5-[[2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methyl]-1-methyl-3-phenylpyrazole
CID 154870278
[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-(3,5,6-trimethylpyrazin-2-yl)methanone
CID 128985149
(3-chloro-2-methylphenyl)-[(2S,4R)-4-methoxy-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 128985182
[(2S,4R)-2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-methoxypyrrolidin-1-yl]-(1H-indol-4-yl)methanone
CID 128985093

Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-1,2,4-triazol-3-yl)-[(2S,4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methanone?
The IUPAC name of (1-tert-butyl-1,2,4-triazol-3-yl)-[(2S,4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methanone (CID 154762137) is (1-tert-butyl-1,2,4-triazol-3-yl)-[(2S,4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (1-tert-butyl-1,2,4-triazol-3-yl)-[(2S,4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methanone?
The canonical SMILES for (1-tert-butyl-1,2,4-triazol-3-yl)-[(2S,4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methanone is CO[C@@H]1C[C@@H](c2ncc[nH]2)N(C(=O)c2ncn(C(C)(C)C)n2)C1.
What is the InChIKey of (1-tert-butyl-1,2,4-triazol-3-yl)-[(2S,4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methanone?
The InChIKey is RONWVLAQESMFGU-MNOVXSKESA-N. The full InChI is InChI=1S/C15H22N6O2/c1-15(2,3)21-9-18-13(19-21)14(22)20-8-10(23-4)7-11(20)12-16-5-6-17-12/h5-6,9-11H,7-8H2,1-4H3,(H,16,17)/t10-,11+/m1/s1.
What are the key properties of (1-tert-butyl-1,2,4-triazol-3-yl)-[(2S,4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methanone?
(1-tert-butyl-1,2,4-triazol-3-yl)-[(2S,4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methanone has a molecular weight of 318.38 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-1,2,4-triazol-3-yl)-[(2S,4R)-2-(1H-imidazol-2-yl)-4-methoxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 154762137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).