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

C16H19ClFN3O4 — CID 68966943

IUPAC(3R)-3-[[3-chloro-5-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2-pyridinyl]amino]piperidine-1-carboxylic acid
SMILESCCOC(=O)C(F)=Cc1cnc(N[C@@H]2CCCN(C(=O)O)C2)c(Cl)c1
InChIInChI=1S/C16H19ClFN3O4/c1-2-25-15(22)13(18)7-10-6-12(17)14(19-8-10)20-11-4-3-5-21(9-11)16(23)24/h6-8,11H,2-5,9H2,1H3,(H,19,20)(H,23,24)/t11-/m1/s1
InChIKeyHGTWIFGUAPXGCJ-LLVKDONJSA-N
MW371.80 g/mol
LogP3.16
Rot. Bonds5

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

(3R)-3-[[3-chloro-5-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2-pyridinyl]amino]piperidine-1-carboxylic acid (PubChem CID 68966943) has the molecular formula C16H19ClFN3O4 and a molecular weight of 371.80 g/mol. Its IUPAC name is (3R)-3-[[3-chloro-5-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2-pyridinyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[3-chloro-5-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2-pyridinyl]amino]piperidine-1-carboxylic acid
PubChem CID68966943
Molecular FormulaC16H19ClFN3O4
Molecular Weight371.80 g/mol
Exact Mass371.10
IUPAC Name(3R)-3-[[3-chloro-5-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2-pyridinyl]amino]piperidine-1-carboxylic acid
SMILESCCOC(=O)C(F)=Cc1cnc(N[C@@H]2CCCN(C(=O)O)C2)c(Cl)c1
InChIInChI=1S/C16H19ClFN3O4/c1-2-25-15(22)13(18)7-10-6-12(17)14(19-8-10)20-11-4-3-5-21(9-11)16(23)24/h6-8,11H,2-5,9H2,1H3,(H,19,20)(H,23,24)/t11-/m1/s1
InChIKeyHGTWIFGUAPXGCJ-LLVKDONJSA-N
XLogP3.16
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.80
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-3-[[3-chloro-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

(3R)-3-[[5-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2-pyridinyl]amino]piperidine-1-carboxylic acid
CID 68959142
(Z)-3-[5-chloro-6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid
CID 68961945
tert-butyl (3R)-3-[[5-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 140500493
(Z)-3-[5-chloro-6-[[(3R)-piperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoic acid
CID 68962633
3-[6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-5-chloro-3-pyridinyl]-2-fluoroprop-2-enoic acid
CID 68960130
3-[5-chloro-6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide
CID 91591730
ethyl (E)-3-[5-chloro-6-[[(3R)-1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate
CID 86603739
ethyl 5-chloro-6-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridine-3-carboxylate
CID 68960873
3-[(2-chloro-5-methylpyrimidin-4-yl)amino]piperidine-1-carboxylic acid
CID 89401167
ethyl 3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate
CID 90930653
ethyl 3-[5-chloro-6-[[(3R)-1-(2-cyclohexylacetyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate
CID 91277565
ethyl (Z)-3-[6-[[(3R)-1-cyclohexylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate
CID 140500646

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[3-chloro-5-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2-pyridinyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[3-chloro-5-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2-pyridinyl]amino]piperidine-1-carboxylic acid (CID 68966943) is (3R)-3-[[3-chloro-5-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2-pyridinyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[3-chloro-5-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2-pyridinyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[3-chloro-5-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2-pyridinyl]amino]piperidine-1-carboxylic acid is CCOC(=O)C(F)=Cc1cnc(N[C@@H]2CCCN(C(=O)O)C2)c(Cl)c1.
What is the InChIKey of (3R)-3-[[3-chloro-5-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2-pyridinyl]amino]piperidine-1-carboxylic acid?
The InChIKey is HGTWIFGUAPXGCJ-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19ClFN3O4/c1-2-25-15(22)13(18)7-10-6-12(17)14(19-8-10)20-11-4-3-5-21(9-11)16(23)24/h6-8,11H,2-5,9H2,1H3,(H,19,20)(H,23,24)/t11-/m1/s1.
What are the key properties of (3R)-3-[[3-chloro-5-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2-pyridinyl]amino]piperidine-1-carboxylic acid?
(3R)-3-[[3-chloro-5-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2-pyridinyl]amino]piperidine-1-carboxylic acid has a molecular weight of 371.80 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[3-chloro-5-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2-pyridinyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 68966943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).