ethyl 2-[(5-fluoro-2-pyridinyl)carbamoyl]-3-methylbut-2-enoate

C13H15FN2O3 — CID 156841174

IUPACethyl 2-[(5-fluoro-2-pyridinyl)carbamoyl]-3-methylbut-2-enoate
SMILESCCOC(=O)C(C(=O)Nc1ccc(F)cn1)=C(C)C
InChIInChI=1S/C13H15FN2O3/c1-4-19-13(18)11(8(2)3)12(17)16-10-6-5-9(14)7-15-10/h5-7H,4H2,1-3H3,(H,15,16,17)
InChIKeyFWOQBJNZGHUBEU-UHFFFAOYSA-N
MW266.27 g/mol
LogP2.06
Rot. Bonds4

About ethyl 2-[(5-fluoro-2-pyridinyl)carbamoyl]-3-methylbut-2-enoate

ethyl 2-[(5-fluoro-2-pyridinyl)carbamoyl]-3-methylbut-2-enoate (PubChem CID 156841174) has the molecular formula C13H15FN2O3 and a molecular weight of 266.27 g/mol. Its IUPAC name is ethyl 2-[(5-fluoro-2-pyridinyl)carbamoyl]-3-methylbut-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(5-fluoro-2-pyridinyl)carbamoyl]-3-methylbut-2-enoate
PubChem CID156841174
Molecular FormulaC13H15FN2O3
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC Nameethyl 2-[(5-fluoro-2-pyridinyl)carbamoyl]-3-methylbut-2-enoate
SMILESCCOC(=O)C(C(=O)Nc1ccc(F)cn1)=C(C)C
InChIInChI=1S/C13H15FN2O3/c1-4-19-13(18)11(8(2)3)12(17)16-10-6-5-9(14)7-15-10/h5-7H,4H2,1-3H3,(H,15,16,17)
InChIKeyFWOQBJNZGHUBEU-UHFFFAOYSA-N
XLogP2.06
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-[(pyridin-2-yl)amino]propanoate
CID 818199
Diethyl {[(3-methyl-2-pyridinyl)amino]methylene}malonate
CID 2267686
2-Oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylic acid
CID 17750172
Diethyl (2-pyridylaminomethylene)malonate
CID 293092
Methyl 4-azanyl-1-oxidanyl-2-oxidanylidene-1,8-naphthyridine-3-carboxylate
CID 132990893
Diethyl 2-{[(5-iodo-2-pyridinyl)amino]methylene}malonate
CID 4313692
Diethyl {[(4-methylpyridin-2-yl)amino]methylidene}propanedioate
CID 293095
3-(Pyridin-2-ylcarbamoyl)-acrylic acid
CID 1551264
4-Amino-1,2-Dihydro-2-Oxo-1,8-Naphthyridine-3-Carboxylic Acid Ethyl Ester
CID 12818603
4-Chloro-1,2-dihydro-1-methyl-2-oxo-1,8-naphthyridine-3-carboxylic acid ethyl ester
CID 12818606
1-Methyl-1,2-Dihydro-2-Oxo-4-(1-Pyrrolidinyl)-1,8-Naphthyridine-3-Carboxylic Acid Ethyl Ester
CID 12818607
Ethyl 4-amino-1-methyl-2-oxo-1,8-naphthyridine-3-carboxylate
CID 12818614

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-fluoro-2-pyridinyl)carbamoyl]-3-methylbut-2-enoate?
The IUPAC name of ethyl 2-[(5-fluoro-2-pyridinyl)carbamoyl]-3-methylbut-2-enoate (CID 156841174) is ethyl 2-[(5-fluoro-2-pyridinyl)carbamoyl]-3-methylbut-2-enoate.
What is the SMILES notation for ethyl 2-[(5-fluoro-2-pyridinyl)carbamoyl]-3-methylbut-2-enoate?
The canonical SMILES for ethyl 2-[(5-fluoro-2-pyridinyl)carbamoyl]-3-methylbut-2-enoate is CCOC(=O)C(C(=O)Nc1ccc(F)cn1)=C(C)C.
What is the InChIKey of ethyl 2-[(5-fluoro-2-pyridinyl)carbamoyl]-3-methylbut-2-enoate?
The InChIKey is FWOQBJNZGHUBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3/c1-4-19-13(18)11(8(2)3)12(17)16-10-6-5-9(14)7-15-10/h5-7H,4H2,1-3H3,(H,15,16,17).
What are the key properties of ethyl 2-[(5-fluoro-2-pyridinyl)carbamoyl]-3-methylbut-2-enoate?
ethyl 2-[(5-fluoro-2-pyridinyl)carbamoyl]-3-methylbut-2-enoate has a molecular weight of 266.27 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-fluoro-2-pyridinyl)carbamoyl]-3-methylbut-2-enoate is sourced from PubChem (CID 156841174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).