(E)-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid

C20H23N3O2 — CID 68959173

IUPAC(E)-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESCc1ccc(CN2CC[C@@H](Nc3ccc(/C=C/C(=O)O)cn3)C2)cc1
InChIInChI=1S/C20H23N3O2/c1-15-2-4-17(5-3-15)13-23-11-10-18(14-23)22-19-8-6-16(12-21-19)7-9-20(24)25/h2-9,12,18H,10-11,13-14H2,1H3,(H,21,22)(H,24,25)/b9-7+/t18-/m1/s1
InChIKeyUBQFUEYEVBUOQF-PDFOZTTASA-N
MW337.42 g/mol
LogP3.17
Rot. Bonds6

About (E)-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid (PubChem CID 68959173) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is (E)-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
PubChem CID68959173
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name(E)-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESCc1ccc(CN2CC[C@@H](Nc3ccc(/C=C/C(=O)O)cn3)C2)cc1
InChIInChI=1S/C20H23N3O2/c1-15-2-4-17(5-3-15)13-23-11-10-18(14-23)22-19-8-6-16(12-21-19)7-9-20(24)25/h2-9,12,18H,10-11,13-14H2,1H3,(H,21,22)(H,24,25)/b9-7+/t18-/m1/s1
InChIKeyUBQFUEYEVBUOQF-PDFOZTTASA-N
XLogP3.17
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[5-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 68964812
3-[6-[[(3R)-1-benzylpiperidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68962344
(E)-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride
CID 87636671
N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride
CID 173124805
(Z)-2-fluoro-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride
CID 87637083
2-fluoro-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride
CID 173124917
(E)-3-[6-[[(3S)-1-benzylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87636921
3-[6-[(1-benzylpyrrolidin-3-yl)amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 73060716
(E)-3-[6-[[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87790355
(E)-N-hydroxy-3-[6-[[(3R)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide
CID 87637028
3-[6-[[1-[(4-methylphenyl)carbamoyl]piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68960336
(E)-3-[6-[[(3R)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87636936

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid (CID 68959173) is (E)-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid is Cc1ccc(CN2CC[C@@H](Nc3ccc(/C=C/C(=O)O)cn3)C2)cc1.
What is the InChIKey of (E)-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is UBQFUEYEVBUOQF-PDFOZTTASA-N. The full InChI is InChI=1S/C20H23N3O2/c1-15-2-4-17(5-3-15)13-23-11-10-18(14-23)22-19-8-6-16(12-21-19)7-9-20(24)25/h2-9,12,18H,10-11,13-14H2,1H3,(H,21,22)(H,24,25)/b9-7+/t18-/m1/s1.
What are the key properties of (E)-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 337.42 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 68959173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).