2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]pyridine-3-carboxylic acid

C14H17FN2O4 — CID 169467897

IUPAC2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC=Cc1cnc(F)c(C(=O)O)c1
InChIInChI=1S/C14H17FN2O4/c1-14(2,3)21-13(20)16-6-4-5-9-7-10(12(18)19)11(15)17-8-9/h4-5,7-8H,6H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyZGOWXBIJVHDRSU-UHFFFAOYSA-N
MW296.30 g/mol
LogP2.46
Rot. Bonds4

About 2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]pyridine-3-carboxylic acid

2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]pyridine-3-carboxylic acid (PubChem CID 169467897) has the molecular formula C14H17FN2O4 and a molecular weight of 296.30 g/mol. Its IUPAC name is 2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]pyridine-3-carboxylic acid
PubChem CID169467897
Molecular FormulaC14H17FN2O4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Name2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC=Cc1cnc(F)c(C(=O)O)c1
InChIInChI=1S/C14H17FN2O4/c1-14(2,3)21-13(20)16-6-4-5-9-7-10(12(18)19)11(15)17-8-9/h4-5,7-8H,6H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyZGOWXBIJVHDRSU-UHFFFAOYSA-N
XLogP2.46
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
CID 169467747
tert-butyl N-[3-(5-fluoro-3-pyridinyl)prop-2-enyl]carbamate
CID 169466948
tert-butyl N-[3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate
CID 169468397
tert-butyl N-[(E)-3-(4-fluorophenyl)prop-2-enyl]carbamate
CID 102440441
tert-butyl N-[4-(5-chloro-6-fluoro-3-pyridinyl)but-3-enyl]carbamate
CID 170490180
tert-butyl N-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate
CID 169467876
tert-butyl N-[3-(1H-imidazo[4,5-b]pyridin-6-yl)prop-2-enyl]carbamate
CID 169467653
tert-butyl N-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enyl]carbamate
CID 169467631
5-(3-aminoprop-1-enyl)-2-fluoropyridine-3-carboxylic acid
CID 169463907
3-bromo-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
CID 169468607
tert-butyl N-[3-[3-fluoro-5-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169467398
tert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enyl]carbamate
CID 169467883

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]pyridine-3-carboxylic acid (CID 169467897) is 2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)NCC=Cc1cnc(F)c(C(=O)O)c1.
What is the InChIKey of 2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]pyridine-3-carboxylic acid?
The InChIKey is ZGOWXBIJVHDRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O4/c1-14(2,3)21-13(20)16-6-4-5-9-7-10(12(18)19)11(15)17-8-9/h4-5,7-8H,6H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]pyridine-3-carboxylic acid?
2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]pyridine-3-carboxylic acid has a molecular weight of 296.30 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 169467897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).