(E)-3-(4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl)prop-2-enoic acid

C10H15F2NO2 — CID 153412217

IUPAC(E)-3-(4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl)prop-2-enoic acid
SMILESCC(C)N1CC(F)(F)CC1/C=C/C(=O)O
InChIInChI=1S/C10H15F2NO2/c1-7(2)13-6-10(11,12)5-8(13)3-4-9(14)15/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)/b4-3+
InChIKeyXRDRECZVENFAEK-ONEGZZNKSA-N
MW219.23 g/mol
LogP1.75
Rot. Bonds3

About (E)-3-(4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl)prop-2-enoic acid

(E)-3-(4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl)prop-2-enoic acid (PubChem CID 153412217) has the molecular formula C10H15F2NO2 and a molecular weight of 219.23 g/mol. Its IUPAC name is (E)-3-(4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl)prop-2-enoic acid
PubChem CID153412217
Molecular FormulaC10H15F2NO2
Molecular Weight219.23 g/mol
Exact Mass219.11
IUPAC Name(E)-3-(4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl)prop-2-enoic acid
SMILESCC(C)N1CC(F)(F)CC1/C=C/C(=O)O
InChIInChI=1S/C10H15F2NO2/c1-7(2)13-6-10(11,12)5-8(13)3-4-9(14)15/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)/b4-3+
InChIKeyXRDRECZVENFAEK-ONEGZZNKSA-N
XLogP1.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.23
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E)-3-(1-methylpyrrolidin-2-yl)prop-2-enoic acid hydrochloride
CID 141523399
(E)-7-(dimethylamino)-4,4-difluorohept-2-enoic acid
CID 18321747
7-(Dimethylamino)-4,4-difluorohept-2-enoic acid
CID 73437210
(E)-3-(5-fluoro-1-propan-2-ylpiperidin-2-yl)prop-2-enoic acid
CID 134534005
(E)-3-(1-Methylpyrrolidin-2-yl)acrylic acid
CID 137459617
(E)-3-(5,5-difluoro-1-propan-2-ylpiperidin-2-yl)prop-2-enoic acid
CID 139341851
(E)-3-(4-fluoro-1-propan-2-ylpyrrolidin-3-yl)prop-2-enoic acid
CID 148483402
(E)-3-(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)prop-2-enoic acid
CID 153412177
(E)-3-(4,4-difluoro-1-propan-2-ylpyrrolidin-3-yl)prop-2-enoic acid
CID 153412197
(E)-3-(1-tert-butyl-4-fluoropyrrolidin-2-yl)prop-2-enoic acid
CID 153412203
(E)-3-(4-fluoro-1-propan-2-ylpyrrolidin-2-yl)prop-2-enoic acid
CID 153412233
(E)-3-(1-ethyl-5-fluoropiperidin-2-yl)prop-2-enoic acid
CID 154964367

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl)prop-2-enoic acid (CID 153412217) is (E)-3-(4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl)prop-2-enoic acid is CC(C)N1CC(F)(F)CC1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl)prop-2-enoic acid?
The InChIKey is XRDRECZVENFAEK-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H15F2NO2/c1-7(2)13-6-10(11,12)5-8(13)3-4-9(14)15/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)/b4-3+.
What are the key properties of (E)-3-(4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl)prop-2-enoic acid?
(E)-3-(4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl)prop-2-enoic acid has a molecular weight of 219.23 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4,4-difluoro-1-propan-2-ylpyrrolidin-2-yl)prop-2-enoic acid is sourced from PubChem (CID 153412217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).