(E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enoic acid;hydrochloride

C8H12ClF2NO2 — CID 162336426

IUPAC(E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enoic acid;hydrochloride
SMILESCl.O=C(O)/C=C/CN1CCC(F)(F)C1
InChIInChI=1S/C8H11F2NO2.ClH/c9-8(10)3-5-11(6-8)4-1-2-7(12)13;/h1-2H,3-6H2,(H,12,13);1H/b2-1+;
InChIKeyIENZZGHBIDPDHN-TYYBGVCCSA-N
MW227.64 g/mol
LogP1.39
Rot. Bonds3

About (E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enoic acid;hydrochloride

(E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enoic acid;hydrochloride (PubChem CID 162336426) has the molecular formula C8H12ClF2NO2 and a molecular weight of 227.64 g/mol. Its IUPAC name is (E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enoic acid;hydrochloride
PubChem CID162336426
Molecular FormulaC8H12ClF2NO2
Molecular Weight227.64 g/mol
Exact Mass227.05
IUPAC Name(E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enoic acid;hydrochloride
SMILESCl.O=C(O)/C=C/CN1CCC(F)(F)C1
InChIInChI=1S/C8H11F2NO2.ClH/c9-8(10)3-5-11(6-8)4-1-2-7(12)13;/h1-2H,3-6H2,(H,12,13);1H/b2-1+;
InChIKeyIENZZGHBIDPDHN-TYYBGVCCSA-N
XLogP1.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.64
LogP ≤ 51.39
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)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enoic acid;hydrochloride?
The IUPAC name of (E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enoic acid;hydrochloride (CID 162336426) is (E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enoic acid;hydrochloride.
What is the SMILES notation for (E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enoic acid;hydrochloride?
The canonical SMILES for (E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enoic acid;hydrochloride is Cl.O=C(O)/C=C/CN1CCC(F)(F)C1.
What is the InChIKey of (E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enoic acid;hydrochloride?
The InChIKey is IENZZGHBIDPDHN-TYYBGVCCSA-N. The full InChI is InChI=1S/C8H11F2NO2.ClH/c9-8(10)3-5-11(6-8)4-1-2-7(12)13;/h1-2H,3-6H2,(H,12,13);1H/b2-1+;.
What are the key properties of (E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enoic acid;hydrochloride?
(E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enoic acid;hydrochloride has a molecular weight of 227.64 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3,3-difluoropyrrolidin-1-yl)but-2-enoic acid;hydrochloride is sourced from PubChem (CID 162336426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).