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

C14H18ClNO2 — CID 174686356

IUPAC(E)-4-[4-[(2S)-pyrrolidin-2-yl]phenyl]but-2-enoic acid;hydrochloride
SMILESCl.O=C(O)/C=C/Cc1ccc([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/b5-1+;/t13-;/m0./s1
InChIKeyWGSCRFKCGHELSV-RKBKZLIKSA-N
MW267.76 g/mol
LogP2.72
Rot. Bonds4

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

(E)-4-[4-[(2S)-pyrrolidin-2-yl]phenyl]but-2-enoic acid;hydrochloride (PubChem CID 174686356) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is (E)-4-[4-[(2S)-pyrrolidin-2-yl]phenyl]but-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name(E)-4-[4-[(2S)-pyrrolidin-2-yl]phenyl]but-2-enoic acid;hydrochloride
PubChem CID174686356
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name(E)-4-[4-[(2S)-pyrrolidin-2-yl]phenyl]but-2-enoic acid;hydrochloride
SMILESCl.O=C(O)/C=C/Cc1ccc([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/b5-1+;/t13-;/m0./s1
InChIKeyWGSCRFKCGHELSV-RKBKZLIKSA-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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Related Compounds

(E)-4-(4-pyrrolidin-2-ylphenyl)but-2-enoic acid;hydrochloride
CID 174674570
4-[4-[(2S)-pyrrolidin-2-yl]phenyl]but-2-enoic acid;hydrochloride
CID 174686447
(2R)-2-(4-benzylphenyl)pyrrolidine
CID 66519680
methyl 2-(4-pyrrolidin-2-ylphenyl)acetate
CID 70987357
methyl 2-[4-[(2R)-pyrrolidin-2-yl]phenyl]acetate
CID 66518883
(E)-3-[2-fluoro-5-[(2R)-pyrrolidin-2-yl]phenyl]prop-2-enoic acid
CID 66519332
5-pyrrolidin-2-ylpyridine-2-carboxylic acid
CID 55296830
2-methyl-4-(4-pyrrolidin-2-ylphenyl)butan-2-ol
CID 117116746
1-(4-pyrrolidin-2-ylphenyl)pyrrolidine;hydrochloride
CID 163230247
1-[(4-pyrrolidin-2-ylphenyl)methyl]piperidine
CID 58597255
(2R)-2-(4-phenylmethoxyphenyl)pyrrolidine;hydrochloride
CID 171196054
(2S)-2-(4-phenylmethoxyphenyl)pyrrolidine;hydrochloride
CID 171196463

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[(2S)-pyrrolidin-2-yl]phenyl]but-2-enoic acid;hydrochloride?
The IUPAC name of (E)-4-[4-[(2S)-pyrrolidin-2-yl]phenyl]but-2-enoic acid;hydrochloride (CID 174686356) is (E)-4-[4-[(2S)-pyrrolidin-2-yl]phenyl]but-2-enoic acid;hydrochloride.
What is the SMILES notation for (E)-4-[4-[(2S)-pyrrolidin-2-yl]phenyl]but-2-enoic acid;hydrochloride?
The canonical SMILES for (E)-4-[4-[(2S)-pyrrolidin-2-yl]phenyl]but-2-enoic acid;hydrochloride is Cl.O=C(O)/C=C/Cc1ccc([C@@H]2CCCN2)cc1.
What is the InChIKey of (E)-4-[4-[(2S)-pyrrolidin-2-yl]phenyl]but-2-enoic acid;hydrochloride?
The InChIKey is WGSCRFKCGHELSV-RKBKZLIKSA-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/b5-1+;/t13-;/m0./s1.
What are the key properties of (E)-4-[4-[(2S)-pyrrolidin-2-yl]phenyl]but-2-enoic acid;hydrochloride?
(E)-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 (E)-4-[4-[(2S)-pyrrolidin-2-yl]phenyl]but-2-enoic acid;hydrochloride is sourced from PubChem (CID 174686356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).