(3S)-1-(2-ethynoxyethyl)-3-fluoropyrrolidine

C8H12FNO — CID 118412977

IUPAC(3S)-1-(2-ethynoxyethyl)-3-fluoropyrrolidine
SMILESC#COCCN1CC[C@H](F)C1
InChIInChI=1S/C8H12FNO/c1-2-11-6-5-10-4-3-8(9)7-10/h1,8H,3-7H2/t8-/m0/s1
InChIKeyFNAVDHUZKWWETI-QMMMGPOBSA-N
MW157.19 g/mol
LogP0.64
Rot. Bonds3

About (3S)-1-(2-ethynoxyethyl)-3-fluoropyrrolidine

(3S)-1-(2-ethynoxyethyl)-3-fluoropyrrolidine (PubChem CID 118412977) has the molecular formula C8H12FNO and a molecular weight of 157.19 g/mol. Its IUPAC name is (3S)-1-(2-ethynoxyethyl)-3-fluoropyrrolidine.

Molecular Properties

Compound Name(3S)-1-(2-ethynoxyethyl)-3-fluoropyrrolidine
PubChem CID118412977
Molecular FormulaC8H12FNO
Molecular Weight157.19 g/mol
Exact Mass157.09
IUPAC Name(3S)-1-(2-ethynoxyethyl)-3-fluoropyrrolidine
SMILESC#COCCN1CC[C@H](F)C1
InChIInChI=1S/C8H12FNO/c1-2-11-6-5-10-4-3-8(9)7-10/h1,8H,3-7H2/t8-/m0/s1
InChIKeyFNAVDHUZKWWETI-QMMMGPOBSA-N
XLogP0.64
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-fluoro-1-(2-methoxyethyl)pyrrolidine
CID 58222004
(3R)-3-fluoro-1-(2-methoxyethyl)pyrrolidine
CID 58222091
3-Fluoro-1-(2-methoxyethyl)pyrrolidine
CID 76707246
(3S)-1-(2-ethoxyethyl)-3-fluoropyrrolidine
CID 88974397
1-(2-Ethynoxyethyl)-3-fluoropyrrolidine
CID 118412978
1-(2-Ethoxyethyl)-3-fluoropyrrolidine
CID 130400124
1-[2-(2,2,2-Trifluoroethoxy)ethyl]pyrrolidine
CID 134276388
1-[2-(Trifluoromethoxy)ethyl]pyrrolidine
CID 154073939
3,3-Difluoro-1-(2-methoxyethyl)pyrrolidine;ethane
CID 156798364
1-(2-Ethoxyethyl)-3,3-difluoropyrrolidine
CID 169571067
1-[2-(Fluoromethoxy)ethyl]pyrrolidine
CID 170730351
1-[1,1,2-Trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethyl]pyrrolidine
CID 100977956

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-ethynoxyethyl)-3-fluoropyrrolidine?
The IUPAC name of (3S)-1-(2-ethynoxyethyl)-3-fluoropyrrolidine (CID 118412977) is (3S)-1-(2-ethynoxyethyl)-3-fluoropyrrolidine.
What is the SMILES notation for (3S)-1-(2-ethynoxyethyl)-3-fluoropyrrolidine?
The canonical SMILES for (3S)-1-(2-ethynoxyethyl)-3-fluoropyrrolidine is C#COCCN1CC[C@H](F)C1.
What is the InChIKey of (3S)-1-(2-ethynoxyethyl)-3-fluoropyrrolidine?
The InChIKey is FNAVDHUZKWWETI-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H12FNO/c1-2-11-6-5-10-4-3-8(9)7-10/h1,8H,3-7H2/t8-/m0/s1.
What are the key properties of (3S)-1-(2-ethynoxyethyl)-3-fluoropyrrolidine?
(3S)-1-(2-ethynoxyethyl)-3-fluoropyrrolidine has a molecular weight of 157.19 g/mol, XLogP of 0.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-ethynoxyethyl)-3-fluoropyrrolidine is sourced from PubChem (CID 118412977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).