(3R)-3-[[5-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2-pyridinyl]amino]piperidine-1-carboxylic acid

C16H20FN3O4 — CID 68959142

IUPAC(3R)-3-[[5-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2-pyridinyl]amino]piperidine-1-carboxylic acid
SMILESCCOC(=O)C(F)=Cc1ccc(N[C@@H]2CCCN(C(=O)O)C2)nc1
InChIInChI=1S/C16H20FN3O4/c1-2-24-15(21)13(17)8-11-5-6-14(18-9-11)19-12-4-3-7-20(10-12)16(22)23/h5-6,8-9,12H,2-4,7,10H2,1H3,(H,18,19)(H,22,23)/t12-/m1/s1
InChIKeyHHHIGCUQVGHIGX-GFCCVEGCSA-N
MW337.35 g/mol
LogP2.51
Rot. Bonds5

About (3R)-3-[[5-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2-pyridinyl]amino]piperidine-1-carboxylic acid

(3R)-3-[[5-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2-pyridinyl]amino]piperidine-1-carboxylic acid (PubChem CID 68959142) has the molecular formula C16H20FN3O4 and a molecular weight of 337.35 g/mol. Its IUPAC name is (3R)-3-[[5-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2-pyridinyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[5-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2-pyridinyl]amino]piperidine-1-carboxylic acid
PubChem CID68959142
Molecular FormulaC16H20FN3O4
Molecular Weight337.35 g/mol
Exact Mass337.14
IUPAC Name(3R)-3-[[5-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2-pyridinyl]amino]piperidine-1-carboxylic acid
SMILESCCOC(=O)C(F)=Cc1ccc(N[C@@H]2CCCN(C(=O)O)C2)nc1
InChIInChI=1S/C16H20FN3O4/c1-2-24-15(21)13(17)8-11-5-6-14(18-9-11)19-12-4-3-7-20(10-12)16(22)23/h5-6,8-9,12H,2-4,7,10H2,1H3,(H,18,19)(H,22,23)/t12-/m1/s1
InChIKeyHHHIGCUQVGHIGX-GFCCVEGCSA-N
XLogP2.51
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-3-[[5-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2-pyridinyl]amino]piperidine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-[[5-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 140500493
ethyl 3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate
CID 90930653
ethyl (Z)-3-[6-[[(3R)-1-cyclohexylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate
CID 140500646
(3R)-3-[[3-chloro-5-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2-pyridinyl]amino]piperidine-1-carboxylic acid
CID 68966943
ethyl (Z)-3-[6-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate
CID 140500623
ethyl (Z)-3-[6-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate
CID 86603702
ethyl (E)-3-[6-[[(3R)-1-(piperidine-1-carbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate
CID 140500490
(Z)-3-[6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide
CID 87638448
(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
(3R)-3-[(5-chloro-2-pyridinyl)amino]pyrrolidine-1-carboxylic acid
CID 175114110
3-[6-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide;dihydrochloride
CID 173125089

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2-pyridinyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[5-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2-pyridinyl]amino]piperidine-1-carboxylic acid (CID 68959142) is (3R)-3-[[5-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2-pyridinyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[5-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2-pyridinyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[5-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2-pyridinyl]amino]piperidine-1-carboxylic acid is CCOC(=O)C(F)=Cc1ccc(N[C@@H]2CCCN(C(=O)O)C2)nc1.
What is the InChIKey of (3R)-3-[[5-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2-pyridinyl]amino]piperidine-1-carboxylic acid?
The InChIKey is HHHIGCUQVGHIGX-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20FN3O4/c1-2-24-15(21)13(17)8-11-5-6-14(18-9-11)19-12-4-3-7-20(10-12)16(22)23/h5-6,8-9,12H,2-4,7,10H2,1H3,(H,18,19)(H,22,23)/t12-/m1/s1.
What are the key properties of (3R)-3-[[5-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2-pyridinyl]amino]piperidine-1-carboxylic acid?
(3R)-3-[[5-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2-pyridinyl]amino]piperidine-1-carboxylic acid has a molecular weight of 337.35 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[5-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2-pyridinyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 68959142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).