4-[4-[(2S)-pyrrolidin-2-yl]phenyl]but-2-enoic acid;hydrochloride

C14H18ClNO2 — CID 174686447

IUPAC4-[4-[(2S)-pyrrolidin-2-yl]phenyl]but-2-enoic acid;hydrochloride
SMILESCl.O=C(O)C=CCc1ccc([C@@H]2CCCN2)cc1
InChIInChI=1S/C14H17NO2.ClH/c16-14(17)5-1-3-11-6-8-12(9-7-11)13-4-2-10-15-13;/h1,5-9,13,15H,2-4,10H2,(H,16,17);1H/t13-;/m0./s1
InChIKeyWGSCRFKCGHELSV-ZOWNYOTGSA-N
MW267.76 g/mol
LogP2.72
Rot. Bonds4

About 4-[4-[(2S)-pyrrolidin-2-yl]phenyl]but-2-enoic acid;hydrochloride

4-[4-[(2S)-pyrrolidin-2-yl]phenyl]but-2-enoic acid;hydrochloride (PubChem CID 174686447) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 4-[4-[(2S)-pyrrolidin-2-yl]phenyl]but-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name4-[4-[(2S)-pyrrolidin-2-yl]phenyl]but-2-enoic acid;hydrochloride
PubChem CID174686447
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name4-[4-[(2S)-pyrrolidin-2-yl]phenyl]but-2-enoic acid;hydrochloride
SMILESCl.O=C(O)C=CCc1ccc([C@@H]2CCCN2)cc1
InChIInChI=1S/C14H17NO2.ClH/c16-14(17)5-1-3-11-6-8-12(9-7-11)13-4-2-10-15-13;/h1,5-9,13,15H,2-4,10H2,(H,16,17);1H/t13-;/m0./s1
InChIKeyWGSCRFKCGHELSV-ZOWNYOTGSA-N
XLogP2.72
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.72
H-Bond Donors ≤ 52
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 4-[4-[(2S)-pyrrolidin-2-yl]phenyl]but-2-enoic acid;hydrochloride?
The IUPAC name of 4-[4-[(2S)-pyrrolidin-2-yl]phenyl]but-2-enoic acid;hydrochloride (CID 174686447) is 4-[4-[(2S)-pyrrolidin-2-yl]phenyl]but-2-enoic acid;hydrochloride.
What is the SMILES notation for 4-[4-[(2S)-pyrrolidin-2-yl]phenyl]but-2-enoic acid;hydrochloride?
The canonical SMILES for 4-[4-[(2S)-pyrrolidin-2-yl]phenyl]but-2-enoic acid;hydrochloride is Cl.O=C(O)C=CCc1ccc([C@@H]2CCCN2)cc1.
What is the InChIKey of 4-[4-[(2S)-pyrrolidin-2-yl]phenyl]but-2-enoic acid;hydrochloride?
The InChIKey is WGSCRFKCGHELSV-ZOWNYOTGSA-N. The full InChI is InChI=1S/C14H17NO2.ClH/c16-14(17)5-1-3-11-6-8-12(9-7-11)13-4-2-10-15-13;/h1,5-9,13,15H,2-4,10H2,(H,16,17);1H/t13-;/m0./s1.
What are the key properties of 4-[4-[(2S)-pyrrolidin-2-yl]phenyl]but-2-enoic acid;hydrochloride?
4-[4-[(2S)-pyrrolidin-2-yl]phenyl]but-2-enoic acid;hydrochloride has a molecular weight of 267.76 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-pyrrolidin-2-yl]phenyl]but-2-enoic acid;hydrochloride is sourced from PubChem (CID 174686447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).