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

C16H19FN2O2 — CID 114799391

IUPAC[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
SMILESNCC#Cc1ccc(C(=O)N2CCC(CCO)C2)cc1F
InChIInChI=1S/C16H19FN2O2/c17-15-10-14(4-3-13(15)2-1-7-18)16(21)19-8-5-12(11-19)6-9-20/h3-4,10,12,20H,5-9,11,18H2
InChIKeyWMKBCHDPQDJLGE-UHFFFAOYSA-N
MW290.34 g/mol
LogP0.98
Rot. Bonds3

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

[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone (PubChem CID 114799391) has the molecular formula C16H19FN2O2 and a molecular weight of 290.34 g/mol. Its IUPAC name is [4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
PubChem CID114799391
Molecular FormulaC16H19FN2O2
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Name[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
SMILESNCC#Cc1ccc(C(=O)N2CCC(CCO)C2)cc1F
InChIInChI=1S/C16H19FN2O2/c17-15-10-14(4-3-13(15)2-1-7-18)16(21)19-8-5-12(11-19)6-9-20/h3-4,10,12,20H,5-9,11,18H2
InChIKeyWMKBCHDPQDJLGE-UHFFFAOYSA-N
XLogP0.98
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 50.98
H-Bond Donors ≤ 52
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)phenyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114799384
[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103537069
[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114799388
(3-amino-4-fluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114796726
[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-(4,4-dimethylpiperidin-1-yl)methanone
CID 62930858
[5-(3-aminoprop-1-ynyl)-3-pyridinyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114799401
[3-(3-aminoprop-1-ynyl)phenyl]-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 107228521
[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone
CID 104968296
(3-fluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115746310
(4-amino-3-chlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114796674
[4-(3-aminoprop-1-ynyl)-3-chlorophenyl]-(4-ethylpiperidin-1-yl)methanone
CID 81294355
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(1H-indol-5-yl)methanone
CID 115775238

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone (CID 114799391) is [4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone is NCC#Cc1ccc(C(=O)N2CCC(CCO)C2)cc1F.
What is the InChIKey of [4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone?
The InChIKey is WMKBCHDPQDJLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2/c17-15-10-14(4-3-13(15)2-1-7-18)16(21)19-8-5-12(11-19)6-9-20/h3-4,10,12,20H,5-9,11,18H2.
What are the key properties of [4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone?
[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone has a molecular weight of 290.34 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 114799391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).