(E)-3-(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)prop-2-enoic acid

C11H17F2NO2 — CID 153412177

IUPAC(E)-3-(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)prop-2-enoic acid
SMILESCC(C)(C)N1CC(F)(F)CC1/C=C/C(=O)O
InChIInChI=1S/C11H17F2NO2/c1-10(2,3)14-7-11(12,13)6-8(14)4-5-9(15)16/h4-5,8H,6-7H2,1-3H3,(H,15,16)/b5-4+
InChIKeyKPOYELKTNJTGBC-SNAWJCMRSA-N
MW233.26 g/mol
LogP2.14
Rot. Bonds2

About (E)-3-(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)prop-2-enoic acid

(E)-3-(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)prop-2-enoic acid (PubChem CID 153412177) has the molecular formula C11H17F2NO2 and a molecular weight of 233.26 g/mol. Its IUPAC name is (E)-3-(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)prop-2-enoic acid
PubChem CID153412177
Molecular FormulaC11H17F2NO2
Molecular Weight233.26 g/mol
Exact Mass233.12
IUPAC Name(E)-3-(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)prop-2-enoic acid
SMILESCC(C)(C)N1CC(F)(F)CC1/C=C/C(=O)O
InChIInChI=1S/C11H17F2NO2/c1-10(2,3)14-7-11(12,13)6-8(14)4-5-9(15)16/h4-5,8H,6-7H2,1-3H3,(H,15,16)/b5-4+
InChIKeyKPOYELKTNJTGBC-SNAWJCMRSA-N
XLogP2.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.26
LogP ≤ 52.14
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)prop-2-enoic acid (CID 153412177) is (E)-3-(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)prop-2-enoic acid is CC(C)(C)N1CC(F)(F)CC1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)prop-2-enoic acid?
The InChIKey is KPOYELKTNJTGBC-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H17F2NO2/c1-10(2,3)14-7-11(12,13)6-8(14)4-5-9(15)16/h4-5,8H,6-7H2,1-3H3,(H,15,16)/b5-4+.
What are the key properties of (E)-3-(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)prop-2-enoic acid?
(E)-3-(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)prop-2-enoic acid has a molecular weight of 233.26 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-tert-butyl-4,4-difluoropyrrolidin-2-yl)prop-2-enoic acid is sourced from PubChem (CID 153412177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).