[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(3-methoxypyrrolidin-1-yl)methanone

C15H17FN2O2 — CID 103537066

IUPAC[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(3-methoxypyrrolidin-1-yl)methanone
SMILESCOC1CCN(C(=O)c2ccc(C#CCN)cc2F)C1
InChIInChI=1S/C15H17FN2O2/c1-20-12-6-8-18(10-12)15(19)13-5-4-11(3-2-7-17)9-14(13)16/h4-5,9,12H,6-8,10,17H2,1H3
InChIKeyJFGCGZRXSGMKEY-UHFFFAOYSA-N
MW276.31 g/mol
LogP1.00
Rot. Bonds2

About [4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(3-methoxypyrrolidin-1-yl)methanone

[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(3-methoxypyrrolidin-1-yl)methanone (PubChem CID 103537066) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is [4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(3-methoxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(3-methoxypyrrolidin-1-yl)methanone
PubChem CID103537066
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Name[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(3-methoxypyrrolidin-1-yl)methanone
SMILESCOC1CCN(C(=O)c2ccc(C#CCN)cc2F)C1
InChIInChI=1S/C15H17FN2O2/c1-20-12-6-8-18(10-12)15(19)13-5-4-11(3-2-7-17)9-14(13)16/h4-5,9,12H,6-8,10,17H2,1H3
InChIKeyJFGCGZRXSGMKEY-UHFFFAOYSA-N
XLogP1.00
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103537069
[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 66369348
[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4-methylpiperidin-1-yl)methanone
CID 60820959
4-[4-(3-aminoprop-1-ynyl)-2-fluorobenzoyl]-1-methylpiperazin-2-one
CID 64694147
[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(2-ethylpiperidin-1-yl)methanone
CID 60821735
[5-(3-aminoprop-1-ynyl)thiophen-2-yl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103537075
[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 65310292
[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114799388
[3-(3-aminoprop-1-ynyl)thiophen-2-yl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103537061
4,5-difluoro-2-(3-methoxypyrrolidine-1-carbonyl)benzoic acid
CID 103531290
[3-(3-aminoprop-1-ynyl)-4-pyridinyl]-(3-methoxypiperidin-1-yl)methanone
CID 102964074
[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4,4-dimethylpiperidin-1-yl)methanone
CID 62930685

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(3-methoxypyrrolidin-1-yl)methanone?
The IUPAC name of [4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(3-methoxypyrrolidin-1-yl)methanone (CID 103537066) is [4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(3-methoxypyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(3-methoxypyrrolidin-1-yl)methanone?
The canonical SMILES for [4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(3-methoxypyrrolidin-1-yl)methanone is COC1CCN(C(=O)c2ccc(C#CCN)cc2F)C1.
What is the InChIKey of [4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(3-methoxypyrrolidin-1-yl)methanone?
The InChIKey is JFGCGZRXSGMKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c1-20-12-6-8-18(10-12)15(19)13-5-4-11(3-2-7-17)9-14(13)16/h4-5,9,12H,6-8,10,17H2,1H3.
What are the key properties of [4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(3-methoxypyrrolidin-1-yl)methanone?
[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(3-methoxypyrrolidin-1-yl)methanone has a molecular weight of 276.31 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(3-methoxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 103537066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).