1-[(3R)-3-(difluoromethoxy)pyrrolidin-1-yl]prop-2-en-1-one

C8H11F2NO2 — CID 166406902

IUPAC1-[(3R)-3-(difluoromethoxy)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](OC(F)F)C1
InChIInChI=1S/C8H11F2NO2/c1-2-7(12)11-4-3-6(5-11)13-8(9)10/h2,6,8H,1,3-5H2/t6-/m1/s1
InChIKeyFSMXUDWZLCPZIW-ZCFIWIBFSA-N
MW191.18 g/mol
LogP1.01
Rot. Bonds3

About 1-[(3R)-3-(difluoromethoxy)pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R)-3-(difluoromethoxy)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166406902) has the molecular formula C8H11F2NO2 and a molecular weight of 191.18 g/mol. Its IUPAC name is 1-[(3R)-3-(difluoromethoxy)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(difluoromethoxy)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID166406902
Molecular FormulaC8H11F2NO2
Molecular Weight191.18 g/mol
Exact Mass191.08
IUPAC Name1-[(3R)-3-(difluoromethoxy)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](OC(F)F)C1
InChIInChI=1S/C8H11F2NO2/c1-2-7(12)11-4-3-6(5-11)13-8(9)10/h2,6,8H,1,3-5H2/t6-/m1/s1
InChIKeyFSMXUDWZLCPZIW-ZCFIWIBFSA-N
XLogP1.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.18
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(difluoromethoxy)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-(difluoromethoxy)pyrrolidin-1-yl]prop-2-en-1-one (CID 166406902) is 1-[(3R)-3-(difluoromethoxy)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-(difluoromethoxy)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-(difluoromethoxy)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](OC(F)F)C1.
What is the InChIKey of 1-[(3R)-3-(difluoromethoxy)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is FSMXUDWZLCPZIW-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H11F2NO2/c1-2-7(12)11-4-3-6(5-11)13-8(9)10/h2,6,8H,1,3-5H2/t6-/m1/s1.
What are the key properties of 1-[(3R)-3-(difluoromethoxy)pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-(difluoromethoxy)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 191.18 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(difluoromethoxy)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166406902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).