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

C21H30FN3O2 — CID 86603702

IUPACethyl (Z)-3-[6-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate
SMILESCCOC(=O)/C(F)=C/c1ccc(N[C@@H]2CCN(CC3CCCCC3)C2)nc1
InChIInChI=1S/C21H30FN3O2/c1-2-27-21(26)19(22)12-17-8-9-20(23-13-17)24-18-10-11-25(15-18)14-16-6-4-3-5-7-16/h8-9,12-13,16,18H,2-7,10-11,14-15H2,1H3,(H,23,24)/b19-12-/t18-/m1/s1
InChIKeyPJRPAQUJIKOUJS-GEBKJHSDSA-N
MW375.49 g/mol
LogP4.02
Rot. Bonds7

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

ethyl (Z)-3-[6-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate (PubChem CID 86603702) has the molecular formula C21H30FN3O2 and a molecular weight of 375.49 g/mol. Its IUPAC name is ethyl (Z)-3-[6-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[6-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate
PubChem CID86603702
Molecular FormulaC21H30FN3O2
Molecular Weight375.49 g/mol
Exact Mass375.23
IUPAC Nameethyl (Z)-3-[6-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate
SMILESCCOC(=O)/C(F)=C/c1ccc(N[C@@H]2CCN(CC3CCCCC3)C2)nc1
InChIInChI=1S/C21H30FN3O2/c1-2-27-21(26)19(22)12-17-8-9-20(23-13-17)24-18-10-11-25(15-18)14-16-6-4-3-5-7-16/h8-9,12-13,16,18H,2-7,10-11,14-15H2,1H3,(H,23,24)/b19-12-/t18-/m1/s1
InChIKeyPJRPAQUJIKOUJS-GEBKJHSDSA-N
XLogP4.02
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 54.02
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-(cyclohexylmethyl)pyrrolidin-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-cyclohexylpyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate
CID 140500623
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
(Z)-3-[6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-2-fluoro-N-hydroxyprop-2-enamide
CID 87638448
(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-[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide;dihydrochloride
CID 87789937
3-[6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 91180936
(E)-3-[6-[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68961913
acetic acid;(E)-3-[6-[[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 87636807
(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

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[6-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate?
The IUPAC name of ethyl (Z)-3-[6-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate (CID 86603702) is ethyl (Z)-3-[6-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[6-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[6-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate is CCOC(=O)/C(F)=C/c1ccc(N[C@@H]2CCN(CC3CCCCC3)C2)nc1.
What is the InChIKey of ethyl (Z)-3-[6-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate?
The InChIKey is PJRPAQUJIKOUJS-GEBKJHSDSA-N. The full InChI is InChI=1S/C21H30FN3O2/c1-2-27-21(26)19(22)12-17-8-9-20(23-13-17)24-18-10-11-25(15-18)14-16-6-4-3-5-7-16/h8-9,12-13,16,18H,2-7,10-11,14-15H2,1H3,(H,23,24)/b19-12-/t18-/m1/s1.
What are the key properties of ethyl (Z)-3-[6-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate?
ethyl (Z)-3-[6-[[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate has a molecular weight of 375.49 g/mol, XLogP of 4.02, 7 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-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-2-fluoroprop-2-enoate is sourced from PubChem (CID 86603702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).