ethyl (Z)-3-[6-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate

C20H28FN3O2 — CID 140500623

IUPACethyl (Z)-3-[6-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate
SMILESCCOC(=O)/C(F)=C/c1ccc(N[C@@H]2CCN(C3CCCCC3)C2)nc1
InChIInChI=1S/C20H28FN3O2/c1-2-26-20(25)18(21)12-15-8-9-19(22-13-15)23-16-10-11-24(14-16)17-6-4-3-5-7-17/h8-9,12-13,16-17H,2-7,10-11,14H2,1H3,(H,22,23)/b18-12-/t16-/m1/s1
InChIKeyVKJUCSVEEQNQEZ-UWCCDQBKSA-N
MW361.46 g/mol
LogP3.77
Rot. Bonds6

About ethyl (Z)-3-[6-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate

ethyl (Z)-3-[6-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate (PubChem CID 140500623) has the molecular formula C20H28FN3O2 and a molecular weight of 361.46 g/mol. Its IUPAC name is ethyl (Z)-3-[6-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[6-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate
PubChem CID140500623
Molecular FormulaC20H28FN3O2
Molecular Weight361.46 g/mol
Exact Mass361.22
IUPAC Nameethyl (Z)-3-[6-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate
SMILESCCOC(=O)/C(F)=C/c1ccc(N[C@@H]2CCN(C3CCCCC3)C2)nc1
InChIInChI=1S/C20H28FN3O2/c1-2-26-20(25)18(21)12-15-8-9-19(22-13-15)23-16-10-11-24(14-16)17-6-4-3-5-7-17/h8-9,12-13,16-17H,2-7,10-11,14H2,1H3,(H,22,23)/b18-12-/t16-/m1/s1
InChIKeyVKJUCSVEEQNQEZ-UWCCDQBKSA-N
XLogP3.77
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (Z)-3-[6-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (Z)-3-[6-[[(3R)-1-cyclohexylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate
CID 140500646
ethyl 3-[6-[[(3R)-1-cyclopentylpiperidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate
CID 90930653
ethyl (Z)-3-[6-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate
CID 86603702
3-[6-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide;dihydrochloride
CID 173125089
(3R)-3-[[5-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2-pyridinyl]amino]piperidine-1-carboxylic acid
CID 68959142
tert-butyl (3R)-3-[[5-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 140500493
(E)-3-[6-[[(3R)-1-cycloheptylpyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87636226
(E)-3-[6-[[(3R)-1-cyclohexylpiperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87638278
(Z)-3-[6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide
CID 87638448
ethyl (E)-3-[6-[[(3R)-1-(piperidine-1-carbonyl)pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enoate
CID 140500490
ethyl 2-[(1-cyclopentylpyrrolidin-3-yl)amino]-2-oxoacetate
CID 110461541
(Z)-2-fluoro-N-hydroxy-3-[6-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]-3-pyridinyl]prop-2-enamide;dihydrochloride
CID 87637083

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[6-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate?
The IUPAC name of ethyl (Z)-3-[6-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate (CID 140500623) is ethyl (Z)-3-[6-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[6-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[6-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate is CCOC(=O)/C(F)=C/c1ccc(N[C@@H]2CCN(C3CCCCC3)C2)nc1.
What is the InChIKey of ethyl (Z)-3-[6-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate?
The InChIKey is VKJUCSVEEQNQEZ-UWCCDQBKSA-N. The full InChI is InChI=1S/C20H28FN3O2/c1-2-26-20(25)18(21)12-15-8-9-19(22-13-15)23-16-10-11-24(14-16)17-6-4-3-5-7-17/h8-9,12-13,16-17H,2-7,10-11,14H2,1H3,(H,22,23)/b18-12-/t16-/m1/s1.
What are the key properties of ethyl (Z)-3-[6-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate?
ethyl (Z)-3-[6-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate has a molecular weight of 361.46 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[6-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate is sourced from PubChem (CID 140500623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).