tert-butyl N-[5-fluoro-4-(methoxymethyl)-2-pyridinyl]carbamate

C12H17FN2O3 — CID 67282987

IUPACtert-butyl N-[5-fluoro-4-(methoxymethyl)-2-pyridinyl]carbamate
SMILESCOCc1cc(NC(=O)OC(C)(C)C)ncc1F
InChIInChI=1S/C12H17FN2O3/c1-12(2,3)18-11(16)15-10-5-8(7-17-4)9(13)6-14-10/h5-6H,7H2,1-4H3,(H,14,15,16)
InChIKeyDBLHVLLRIMBWBH-UHFFFAOYSA-N
MW256.28 g/mol
LogP2.71
Rot. Bonds3

About tert-butyl N-[5-fluoro-4-(methoxymethyl)-2-pyridinyl]carbamate

tert-butyl N-[5-fluoro-4-(methoxymethyl)-2-pyridinyl]carbamate (PubChem CID 67282987) has the molecular formula C12H17FN2O3 and a molecular weight of 256.28 g/mol. Its IUPAC name is tert-butyl N-[5-fluoro-4-(methoxymethyl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-fluoro-4-(methoxymethyl)-2-pyridinyl]carbamate
PubChem CID67282987
Molecular FormulaC12H17FN2O3
Molecular Weight256.28 g/mol
Exact Mass256.12
IUPAC Nametert-butyl N-[5-fluoro-4-(methoxymethyl)-2-pyridinyl]carbamate
SMILESCOCc1cc(NC(=O)OC(C)(C)C)ncc1F
InChIInChI=1S/C12H17FN2O3/c1-12(2,3)18-11(16)15-10-5-8(7-17-4)9(13)6-14-10/h5-6H,7H2,1-4H3,(H,14,15,16)
InChIKeyDBLHVLLRIMBWBH-UHFFFAOYSA-N
XLogP2.71
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-fluoro-4-(methoxymethyl)-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-fluoro-4-(methoxymethyl)-2-pyridinyl]carbamate (CID 67282987) is tert-butyl N-[5-fluoro-4-(methoxymethyl)-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-fluoro-4-(methoxymethyl)-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-fluoro-4-(methoxymethyl)-2-pyridinyl]carbamate is COCc1cc(NC(=O)OC(C)(C)C)ncc1F.
What is the InChIKey of tert-butyl N-[5-fluoro-4-(methoxymethyl)-2-pyridinyl]carbamate?
The InChIKey is DBLHVLLRIMBWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3/c1-12(2,3)18-11(16)15-10-5-8(7-17-4)9(13)6-14-10/h5-6H,7H2,1-4H3,(H,14,15,16).
What are the key properties of tert-butyl N-[5-fluoro-4-(methoxymethyl)-2-pyridinyl]carbamate?
tert-butyl N-[5-fluoro-4-(methoxymethyl)-2-pyridinyl]carbamate has a molecular weight of 256.28 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-fluoro-4-(methoxymethyl)-2-pyridinyl]carbamate is sourced from PubChem (CID 67282987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).