methyl (E)-3-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)prop-2-enoate

C13H15FN2O2 — CID 46318141

IUPACmethyl (E)-3-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(N2CCCC2)nc1F
InChIInChI=1S/C13H15FN2O2/c1-18-12(17)7-5-10-4-6-11(15-13(10)14)16-8-2-3-9-16/h4-7H,2-3,8-9H2,1H3/b7-5+
InChIKeyDCFDZVSTNYXNCD-FNORWQNLSA-N
MW250.27 g/mol
LogP2.01
Rot. Bonds3

About methyl (E)-3-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)prop-2-enoate

methyl (E)-3-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)prop-2-enoate (PubChem CID 46318141) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is methyl (E)-3-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)prop-2-enoate
PubChem CID46318141
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Namemethyl (E)-3-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(N2CCCC2)nc1F
InChIInChI=1S/C13H15FN2O2/c1-18-12(17)7-5-10-4-6-11(15-13(10)14)16-8-2-3-9-16/h4-7H,2-3,8-9H2,1H3/b7-5+
InChIKeyDCFDZVSTNYXNCD-FNORWQNLSA-N
XLogP2.01
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3'-(trifluoromethyl)-3,6-dihydro-2H-1,2'-bipyridine-4-carboxylate
CID 21904789
(E)-Methyl 3-(2-amino-5-fluoropyridin-3-YL)-acrylate
CID 49761566
(E)-methyl 3-(2-(piperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl)acrylate
CID 59526490
(E)-3-[2-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]prop-2-enoic acid
CID 59598130
(E)-3-(2-(piperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl)acrylic acid
CID 59830359
methyl 3-methyl-1-[3-(trifluoromethyl)pyridin-2-yl]-3,6-dihydro-2H-pyridine-4-carboxylate
CID 67007476
ethyl 1-(2,4-difluorophenyl)-6-fluoro-7-(3-oxopyrrolidin-1-yl)-2H-1,8-naphthyridine-3-carboxylate
CID 67868294
Methyl 3-[2-piperidin-1-yl-6-(trifluoromethyl)pyridin-3-yl]prop-2-enoate
CID 68512732
3-[2-Piperidin-1-yl-6-(trifluoromethyl)pyridin-3-yl]prop-2-enoic acid
CID 68512847
methyl (E)-3-[2-(diethylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
CID 68779719
3-(2-Diethylamino-6-trifluoromethyl-pyridin-3-yl)-acrylic acid methyl ester
CID 68779721
(E)-3-[2-(diethylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 68782282

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)prop-2-enoate (CID 46318141) is methyl (E)-3-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)prop-2-enoate is COC(=O)/C=C/c1ccc(N2CCCC2)nc1F.
What is the InChIKey of methyl (E)-3-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)prop-2-enoate?
The InChIKey is DCFDZVSTNYXNCD-FNORWQNLSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-18-12(17)7-5-10-4-6-11(15-13(10)14)16-8-2-3-9-16/h4-7H,2-3,8-9H2,1H3/b7-5+.
What are the key properties of methyl (E)-3-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)prop-2-enoate?
methyl (E)-3-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)prop-2-enoate has a molecular weight of 250.27 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-fluoro-6-pyrrolidin-1-yl-3-pyridinyl)prop-2-enoate is sourced from PubChem (CID 46318141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).