[4-(2-methoxyethoxy)phenyl]-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone

C16H20N4O3 — CID 124891782

IUPAC[4-(2-methoxyethoxy)phenyl]-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCOCCOc1ccc(C(=O)N2CC[C@H](n3nccn3)C2)cc1
InChIInChI=1S/C16H20N4O3/c1-22-10-11-23-15-4-2-13(3-5-15)16(21)19-9-6-14(12-19)20-17-7-8-18-20/h2-5,7-8,14H,6,9-12H2,1H3/t14-/m0/s1
InChIKeyGOVZJGMIAKWZGW-AWEZNQCLSA-N
MW316.36 g/mol
LogP1.39
Rot. Bonds6

About [4-(2-methoxyethoxy)phenyl]-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone

[4-(2-methoxyethoxy)phenyl]-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 124891782) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is [4-(2-methoxyethoxy)phenyl]-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(2-methoxyethoxy)phenyl]-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
PubChem CID124891782
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name[4-(2-methoxyethoxy)phenyl]-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCOCCOc1ccc(C(=O)N2CC[C@H](n3nccn3)C2)cc1
InChIInChI=1S/C16H20N4O3/c1-22-10-11-23-15-4-2-13(3-5-15)16(21)19-9-6-14(12-19)20-17-7-8-18-20/h2-5,7-8,14H,6,9-12H2,1H3/t14-/m0/s1
InChIKeyGOVZJGMIAKWZGW-AWEZNQCLSA-N
XLogP1.39
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-(2-methoxyethoxy)phenyl]-[4-(triazol-2-yl)piperidin-1-yl]methanone
CID 121164916
(4-ethoxyphenyl)-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 121178518
(4-tert-butylphenyl)-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 124760499
(4-fluorophenyl)-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 124759378
1-[4-(2-methoxyethoxy)benzoyl]piperidine-4-carboxylic acid
CID 54793764
[4-(2-methoxyethoxy)phenyl]-[4-(4-pyridin-4-yloxypiperidin-1-yl)piperidin-1-yl]methanone
CID 90617275
(3-fluoro-4-methoxyphenyl)-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 124892538
2-(4-chlorophenoxy)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 121178537
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone;hydrochloride
CID 119099906
[3-(dimethylamino)phenyl]-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 121178515
[4-(2-methoxyethoxy)phenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119396826
(3-bromopyrrolidin-1-yl)-(4-butoxyphenyl)methanone
CID 80677906

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyethoxy)phenyl]-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-(2-methoxyethoxy)phenyl]-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone (CID 124891782) is [4-(2-methoxyethoxy)phenyl]-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(2-methoxyethoxy)phenyl]-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(2-methoxyethoxy)phenyl]-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone is COCCOc1ccc(C(=O)N2CC[C@H](n3nccn3)C2)cc1.
What is the InChIKey of [4-(2-methoxyethoxy)phenyl]-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is GOVZJGMIAKWZGW-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-22-10-11-23-15-4-2-13(3-5-15)16(21)19-9-6-14(12-19)20-17-7-8-18-20/h2-5,7-8,14H,6,9-12H2,1H3/t14-/m0/s1.
What are the key properties of [4-(2-methoxyethoxy)phenyl]-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone?
[4-(2-methoxyethoxy)phenyl]-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 316.36 g/mol, XLogP of 1.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyethoxy)phenyl]-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 124891782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).