(E)-4-pyrrolidin-1-ylbut-2-enoic acid;hydrochloride

C8H14ClNO2 — CID 86720304

IUPAC(E)-4-pyrrolidin-1-ylbut-2-enoic acid;hydrochloride
SMILESCl.O=C(O)/C=C/CN1CCCC1
InChIInChI=1S/C8H13NO2.ClH/c10-8(11)4-3-7-9-5-1-2-6-9;/h3-4H,1-2,5-7H2,(H,10,11);1H/b4-3+;
InChIKeyHGRZLDFRVZUAEP-BJILWQEISA-N
MW191.66 g/mol
LogP1.14
Rot. Bonds3

About (E)-4-pyrrolidin-1-ylbut-2-enoic acid;hydrochloride

(E)-4-pyrrolidin-1-ylbut-2-enoic acid;hydrochloride (PubChem CID 86720304) has the molecular formula C8H14ClNO2 and a molecular weight of 191.66 g/mol. Its IUPAC name is (E)-4-pyrrolidin-1-ylbut-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(E)-4-pyrrolidin-1-ylbut-2-enoic acid;hydrochloride
PubChem CID86720304
Molecular FormulaC8H14ClNO2
Molecular Weight191.66 g/mol
Exact Mass191.07
IUPAC Name(E)-4-pyrrolidin-1-ylbut-2-enoic acid;hydrochloride
SMILESCl.O=C(O)/C=C/CN1CCCC1
InChIInChI=1S/C8H13NO2.ClH/c10-8(11)4-3-7-9-5-1-2-6-9;/h3-4H,1-2,5-7H2,(H,10,11);1H/b4-3+;
InChIKeyHGRZLDFRVZUAEP-BJILWQEISA-N
XLogP1.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.66
LogP ≤ 51.14
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)-4-pyrrolidin-1-ylbut-2-enoic acid;hydrochloride?
The IUPAC name of (E)-4-pyrrolidin-1-ylbut-2-enoic acid;hydrochloride (CID 86720304) is (E)-4-pyrrolidin-1-ylbut-2-enoic acid;hydrochloride.
What is the SMILES notation for (E)-4-pyrrolidin-1-ylbut-2-enoic acid;hydrochloride?
The canonical SMILES for (E)-4-pyrrolidin-1-ylbut-2-enoic acid;hydrochloride is Cl.O=C(O)/C=C/CN1CCCC1.
What is the InChIKey of (E)-4-pyrrolidin-1-ylbut-2-enoic acid;hydrochloride?
The InChIKey is HGRZLDFRVZUAEP-BJILWQEISA-N. The full InChI is InChI=1S/C8H13NO2.ClH/c10-8(11)4-3-7-9-5-1-2-6-9;/h3-4H,1-2,5-7H2,(H,10,11);1H/b4-3+;.
What are the key properties of (E)-4-pyrrolidin-1-ylbut-2-enoic acid;hydrochloride?
(E)-4-pyrrolidin-1-ylbut-2-enoic acid;hydrochloride has a molecular weight of 191.66 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-pyrrolidin-1-ylbut-2-enoic acid;hydrochloride is sourced from PubChem (CID 86720304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).