(3Z)-3-pyrrolidin-3-ylidenepropanoic acid;hydrochloride

C7H12ClNO2 — CID 126845781

IUPAC(3Z)-3-pyrrolidin-3-ylidenepropanoic acid;hydrochloride
SMILESCl.O=C(O)C/C=C1/CCNC1
InChIInChI=1S/C7H11NO2.ClH/c9-7(10)2-1-6-3-4-8-5-6;/h1,8H,2-5H2,(H,9,10);1H/b6-1-;
InChIKeyNKVQTCVOUYYJNB-WLVHXSKESA-N
MW177.63 g/mol
LogP0.80
Rot. Bonds2

About (3Z)-3-pyrrolidin-3-ylidenepropanoic acid;hydrochloride

(3Z)-3-pyrrolidin-3-ylidenepropanoic acid;hydrochloride (PubChem CID 126845781) has the molecular formula C7H12ClNO2 and a molecular weight of 177.63 g/mol. Its IUPAC name is (3Z)-3-pyrrolidin-3-ylidenepropanoic acid;hydrochloride.

Molecular Properties

Compound Name(3Z)-3-pyrrolidin-3-ylidenepropanoic acid;hydrochloride
PubChem CID126845781
Molecular FormulaC7H12ClNO2
Molecular Weight177.63 g/mol
Exact Mass177.06
IUPAC Name(3Z)-3-pyrrolidin-3-ylidenepropanoic acid;hydrochloride
SMILESCl.O=C(O)C/C=C1/CCNC1
InChIInChI=1S/C7H11NO2.ClH/c9-7(10)2-1-6-3-4-8-5-6;/h1,8H,2-5H2,(H,9,10);1H/b6-1-;
InChIKeyNKVQTCVOUYYJNB-WLVHXSKESA-N
XLogP0.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.63
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-pyrrolidin-3-ylidenepropanoic acid;hydrochloride?
The IUPAC name of (3Z)-3-pyrrolidin-3-ylidenepropanoic acid;hydrochloride (CID 126845781) is (3Z)-3-pyrrolidin-3-ylidenepropanoic acid;hydrochloride.
What is the SMILES notation for (3Z)-3-pyrrolidin-3-ylidenepropanoic acid;hydrochloride?
The canonical SMILES for (3Z)-3-pyrrolidin-3-ylidenepropanoic acid;hydrochloride is Cl.O=C(O)C/C=C1/CCNC1.
What is the InChIKey of (3Z)-3-pyrrolidin-3-ylidenepropanoic acid;hydrochloride?
The InChIKey is NKVQTCVOUYYJNB-WLVHXSKESA-N. The full InChI is InChI=1S/C7H11NO2.ClH/c9-7(10)2-1-6-3-4-8-5-6;/h1,8H,2-5H2,(H,9,10);1H/b6-1-;.
What are the key properties of (3Z)-3-pyrrolidin-3-ylidenepropanoic acid;hydrochloride?
(3Z)-3-pyrrolidin-3-ylidenepropanoic acid;hydrochloride has a molecular weight of 177.63 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-pyrrolidin-3-ylidenepropanoic acid;hydrochloride is sourced from PubChem (CID 126845781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).