1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-phenylmethoxyethanone

C17H22N4O3 — CID 128983901

IUPAC1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-phenylmethoxyethanone
SMILESCO[C@@H]1C[C@@H](c2nncn2C)N(C(=O)COCc2ccccc2)C1
InChIInChI=1S/C17H22N4O3/c1-20-12-18-19-17(20)15-8-14(23-2)9-21(15)16(22)11-24-10-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyDGJLSPOWUPZKTN-CABCVRRESA-N
MW330.39 g/mol
LogP1.32
Rot. Bonds6

About 1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-phenylmethoxyethanone

1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-phenylmethoxyethanone (PubChem CID 128983901) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-phenylmethoxyethanone
PubChem CID128983901
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-phenylmethoxyethanone
SMILESCO[C@@H]1C[C@@H](c2nncn2C)N(C(=O)COCc2ccccc2)C1
InChIInChI=1S/C17H22N4O3/c1-20-12-18-19-17(20)15-8-14(23-2)9-21(15)16(22)11-24-10-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyDGJLSPOWUPZKTN-CABCVRRESA-N
XLogP1.32
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 128983653
1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 128989732
1H-indol-7-yl-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 128983630
[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-(2-methyl-1,3-benzoxazol-4-yl)methanone
CID 167752603
N-(3-ethylphenyl)-2-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]acetamide
CID 126802242
1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-3-phenylmethoxypropan-1-one
CID 128984916
3-[[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-1-phenyl-1,2,4-triazole
CID 128982123
2-[[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-4-methylquinazoline
CID 167833377
3-[(2S,4R)-4-methoxy-1-[(2-phenyltriazol-4-yl)methyl]pyrrolidin-2-yl]-4-methyl-1,2,4-triazole
CID 128979924
benzyl (2S)-4-methoxy-2-(1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 71241700
(2S,4R)-4-fluoro-1-(2-phenylmethoxyacetyl)pyrrolidine-2-carboxamide
CID 120965400
1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 129352286

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-phenylmethoxyethanone?
The IUPAC name of 1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-phenylmethoxyethanone (CID 128983901) is 1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-phenylmethoxyethanone.
What is the SMILES notation for 1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-phenylmethoxyethanone?
The canonical SMILES for 1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-phenylmethoxyethanone is CO[C@@H]1C[C@@H](c2nncn2C)N(C(=O)COCc2ccccc2)C1.
What is the InChIKey of 1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-phenylmethoxyethanone?
The InChIKey is DGJLSPOWUPZKTN-CABCVRRESA-N. The full InChI is InChI=1S/C17H22N4O3/c1-20-12-18-19-17(20)15-8-14(23-2)9-21(15)16(22)11-24-10-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of 1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-phenylmethoxyethanone?
1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-phenylmethoxyethanone has a molecular weight of 330.39 g/mol, XLogP of 1.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-methoxy-2-(4-methyl-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 128983901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).