tert-butyl (3R)-3-[[5-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2-pyridinyl]amino]piperidine-1-carboxylate

C20H28FN3O4 — CID 140500493

IUPACtert-butyl (3R)-3-[[5-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2-pyridinyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)/C(F)=C/c1ccc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1
InChIInChI=1S/C20H28FN3O4/c1-5-27-18(25)16(21)11-14-8-9-17(22-12-14)23-15-7-6-10-24(13-15)19(26)28-20(2,3)4/h8-9,11-12,15H,5-7,10,13H2,1-4H3,(H,22,23)/b16-11-/t15-/m1/s1
InChIKeyUYNFSUXHFBVZKB-DFSFMLJYSA-N
MW393.46 g/mol
LogP3.77
Rot. Bonds5

About tert-butyl (3R)-3-[[5-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2-pyridinyl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[5-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2-pyridinyl]amino]piperidine-1-carboxylate (PubChem CID 140500493) has the molecular formula C20H28FN3O4 and a molecular weight of 393.46 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[5-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2-pyridinyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[5-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2-pyridinyl]amino]piperidine-1-carboxylate
PubChem CID140500493
Molecular FormulaC20H28FN3O4
Molecular Weight393.46 g/mol
Exact Mass393.21
IUPAC Nametert-butyl (3R)-3-[[5-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2-pyridinyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)/C(F)=C/c1ccc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1
InChIInChI=1S/C20H28FN3O4/c1-5-27-18(25)16(21)11-14-8-9-17(22-12-14)23-15-7-6-10-24(13-15)19(26)28-20(2,3)4/h8-9,11-12,15H,5-7,10,13H2,1-4H3,(H,22,23)/b16-11-/t15-/m1/s1
InChIKeyUYNFSUXHFBVZKB-DFSFMLJYSA-N
XLogP3.77
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (3R)-3-[[5-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2-pyridinyl]amino]piperidine-1-carboxylate 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
ethyl 3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate
CID 90930653
ethyl (Z)-3-[6-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate
CID 140500623
tert-butyl 3-[[5-(hydroxymethyl)-2-pyridinyl]amino]piperidine-1-carboxylate
CID 150009330
ethyl (Z)-3-[6-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate
CID 86603702
tert-butyl 3-[(5-methylpyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 175109329
(3R)-3-[[3-chloro-5-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2-pyridinyl]amino]piperidine-1-carboxylic acid
CID 68966943
tert-butyl (3S)-3-[(4-methyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 26385053
tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629441
ethyl (E)-3-[6-[[(3R)-1-(piperidine-1-carbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate
CID 140500490
ethyl 4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate
CID 171483008
ethyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-(propylamino)pyrimidine-5-carboxylate
CID 175562032

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[5-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2-pyridinyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[5-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2-pyridinyl]amino]piperidine-1-carboxylate (CID 140500493) is tert-butyl (3R)-3-[[5-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2-pyridinyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[5-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2-pyridinyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[5-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2-pyridinyl]amino]piperidine-1-carboxylate is CCOC(=O)/C(F)=C/c1ccc(N[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1.
What is the InChIKey of tert-butyl (3R)-3-[[5-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2-pyridinyl]amino]piperidine-1-carboxylate?
The InChIKey is UYNFSUXHFBVZKB-DFSFMLJYSA-N. The full InChI is InChI=1S/C20H28FN3O4/c1-5-27-18(25)16(21)11-14-8-9-17(22-12-14)23-15-7-6-10-24(13-15)19(26)28-20(2,3)4/h8-9,11-12,15H,5-7,10,13H2,1-4H3,(H,22,23)/b16-11-/t15-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[5-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2-pyridinyl]amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[5-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2-pyridinyl]amino]piperidine-1-carboxylate has a molecular weight of 393.46 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[5-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2-pyridinyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 140500493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).