2-iodopropan-2-yl N-[1-(3-fluoro-6-formyl-2-pyridinyl)propyl]carbamate

C13H16FIN2O3 — CID 126565393

IUPAC2-iodopropan-2-yl N-[1-(3-fluoro-6-formyl-2-pyridinyl)propyl]carbamate
SMILESCCC(NC(=O)OC(C)(C)I)c1nc(C=O)ccc1F
InChIInChI=1S/C13H16FIN2O3/c1-4-10(17-12(19)20-13(2,3)15)11-9(14)6-5-8(7-18)16-11/h5-7,10H,4H2,1-3H3,(H,17,19)
InChIKeyITCGTBLDIWFUCA-UHFFFAOYSA-N
MW394.18 g/mol
LogP3.38
Rot. Bonds5

About 2-iodopropan-2-yl N-[1-(3-fluoro-6-formyl-2-pyridinyl)propyl]carbamate

2-iodopropan-2-yl N-[1-(3-fluoro-6-formyl-2-pyridinyl)propyl]carbamate (PubChem CID 126565393) has the molecular formula C13H16FIN2O3 and a molecular weight of 394.18 g/mol. Its IUPAC name is 2-iodopropan-2-yl N-[1-(3-fluoro-6-formyl-2-pyridinyl)propyl]carbamate.

Molecular Properties

Compound Name2-iodopropan-2-yl N-[1-(3-fluoro-6-formyl-2-pyridinyl)propyl]carbamate
PubChem CID126565393
Molecular FormulaC13H16FIN2O3
Molecular Weight394.18 g/mol
Exact Mass394.02
IUPAC Name2-iodopropan-2-yl N-[1-(3-fluoro-6-formyl-2-pyridinyl)propyl]carbamate
SMILESCCC(NC(=O)OC(C)(C)I)c1nc(C=O)ccc1F
InChIInChI=1S/C13H16FIN2O3/c1-4-10(17-12(19)20-13(2,3)15)11-9(14)6-5-8(7-18)16-11/h5-7,10H,4H2,1-3H3,(H,17,19)
InChIKeyITCGTBLDIWFUCA-UHFFFAOYSA-N
XLogP3.38
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.18
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(6-acetyl-3-fluoro-2-pyridinyl)propyl]carbamate
CID 145244558
tert-butyl N-[1-(3,5-difluorophenyl)propyl]carbamate
CID 123415013
tert-butyl N-[(1S)-1-(2-bromo-4-chlorophenyl)propyl]carbamate
CID 162342831
tert-butyl N-[1-(1,3-thiazol-2-yl)propyl]carbamate
CID 64688740
tert-butyl N-[1-(4-fluorophenyl)-3-oxopropyl]carbamate
CID 87517923
tert-butyl N-[(1R)-1-(2-hydroxyphenyl)propyl]carbamate
CID 52908303
(E)-3-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-oxazol-4-yl]prop-2-enoic acid
CID 11197217
tert-butyl N-[(1R)-1-(2-fluoro-5-methylphenyl)-2-hydroxyethyl]carbamate
CID 69109171
tert-butyl N-[(1S)-1-(4-fluoro-3-methylphenyl)-2-hydroxyethyl]carbamate
CID 125041772
tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-hydroxyethyl]carbamate
CID 86328737
tert-butyl N-[1-[1-(2,4-dichlorophenyl)propylamino]propan-2-yl]carbamate
CID 107247740
tert-butyl N-[1-(5-methoxyfuran-2-yl)propyl]carbamate
CID 134857276

Frequently Asked Questions

What is the IUPAC name of 2-iodopropan-2-yl N-[1-(3-fluoro-6-formyl-2-pyridinyl)propyl]carbamate?
The IUPAC name of 2-iodopropan-2-yl N-[1-(3-fluoro-6-formyl-2-pyridinyl)propyl]carbamate (CID 126565393) is 2-iodopropan-2-yl N-[1-(3-fluoro-6-formyl-2-pyridinyl)propyl]carbamate.
What is the SMILES notation for 2-iodopropan-2-yl N-[1-(3-fluoro-6-formyl-2-pyridinyl)propyl]carbamate?
The canonical SMILES for 2-iodopropan-2-yl N-[1-(3-fluoro-6-formyl-2-pyridinyl)propyl]carbamate is CCC(NC(=O)OC(C)(C)I)c1nc(C=O)ccc1F.
What is the InChIKey of 2-iodopropan-2-yl N-[1-(3-fluoro-6-formyl-2-pyridinyl)propyl]carbamate?
The InChIKey is ITCGTBLDIWFUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FIN2O3/c1-4-10(17-12(19)20-13(2,3)15)11-9(14)6-5-8(7-18)16-11/h5-7,10H,4H2,1-3H3,(H,17,19).
What are the key properties of 2-iodopropan-2-yl N-[1-(3-fluoro-6-formyl-2-pyridinyl)propyl]carbamate?
2-iodopropan-2-yl N-[1-(3-fluoro-6-formyl-2-pyridinyl)propyl]carbamate has a molecular weight of 394.18 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodopropan-2-yl N-[1-(3-fluoro-6-formyl-2-pyridinyl)propyl]carbamate is sourced from PubChem (CID 126565393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).