3-[6-[[(3R)-1-phenylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid;hydrochloride

C18H20ClN3O2 — CID 68962447

IUPAC3-[6-[[(3R)-1-phenylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid;hydrochloride
SMILESCl.O=C(O)C=Cc1ccc(N[C@@H]2CCN(c3ccccc3)C2)nc1
InChIInChI=1S/C18H19N3O2.ClH/c22-18(23)9-7-14-6-8-17(19-12-14)20-15-10-11-21(13-15)16-4-2-1-3-5-16;/h1-9,12,15H,10-11,13H2,(H,19,20)(H,22,23);1H/t15-;/m1./s1
InChIKeyAEPHGSBSJDFQLX-XFULWGLBSA-N
MW345.83 g/mol
LogP3.29
Rot. Bonds5

About 3-[6-[[(3R)-1-phenylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid;hydrochloride

3-[6-[[(3R)-1-phenylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid;hydrochloride (PubChem CID 68962447) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is 3-[6-[[(3R)-1-phenylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name3-[6-[[(3R)-1-phenylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid;hydrochloride
PubChem CID68962447
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name3-[6-[[(3R)-1-phenylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid;hydrochloride
SMILESCl.O=C(O)C=Cc1ccc(N[C@@H]2CCN(c3ccccc3)C2)nc1
InChIInChI=1S/C18H19N3O2.ClH/c22-18(23)9-7-14-6-8-17(19-12-14)20-15-10-11-21(13-15)16-4-2-1-3-5-16;/h1-9,12,15H,10-11,13H2,(H,19,20)(H,22,23);1H/t15-;/m1./s1
InChIKeyAEPHGSBSJDFQLX-XFULWGLBSA-N
XLogP3.29
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[6-[[(3R)-1-phenylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid;hydrochloride
CID 68962444
3-[6-[(1-benzoylpiperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid
CID 68962538
3-[6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68962344
3-[6-(piperidin-4-ylamino)-3-pyridinyl]prop-2-enoic acid;dihydrochloride
CID 68965366
(E)-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68959173
(E)-3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87636921
3-[6-[[(3R)-1-benzoylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 173125304
3-[6-[(1-benzylpyrrolidin-3-yl)amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 73060716
(E)-3-[6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68961913
3-[6-[[1-(4-chlorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68960944
(E)-3-[6-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68963274
(E)-3-[6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87637103

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(3R)-1-phenylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid;hydrochloride?
The IUPAC name of 3-[6-[[(3R)-1-phenylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid;hydrochloride (CID 68962447) is 3-[6-[[(3R)-1-phenylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid;hydrochloride.
What is the SMILES notation for 3-[6-[[(3R)-1-phenylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid;hydrochloride?
The canonical SMILES for 3-[6-[[(3R)-1-phenylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid;hydrochloride is Cl.O=C(O)C=Cc1ccc(N[C@@H]2CCN(c3ccccc3)C2)nc1.
What is the InChIKey of 3-[6-[[(3R)-1-phenylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid;hydrochloride?
The InChIKey is AEPHGSBSJDFQLX-XFULWGLBSA-N. The full InChI is InChI=1S/C18H19N3O2.ClH/c22-18(23)9-7-14-6-8-17(19-12-14)20-15-10-11-21(13-15)16-4-2-1-3-5-16;/h1-9,12,15H,10-11,13H2,(H,19,20)(H,22,23);1H/t15-;/m1./s1.
What are the key properties of 3-[6-[[(3R)-1-phenylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid;hydrochloride?
3-[6-[[(3R)-1-phenylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid;hydrochloride has a molecular weight of 345.83 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(3R)-1-phenylpyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 68962447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).