tert-butyl 2-[(3-fluoro-4-pyridinyl)carbamoylamino]acetate

C12H16FN3O3 — CID 122141871

IUPACtert-butyl 2-[(3-fluoro-4-pyridinyl)carbamoylamino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)Nc1ccncc1F
InChIInChI=1S/C12H16FN3O3/c1-12(2,3)19-10(17)7-15-11(18)16-9-4-5-14-6-8(9)13/h4-6H,7H2,1-3H3,(H2,14,15,16,18)
InChIKeyUTHFRMGHCPOQAX-UHFFFAOYSA-N
MW269.28 g/mol
LogP1.68
Rot. Bonds3

About tert-butyl 2-[(3-fluoro-4-pyridinyl)carbamoylamino]acetate

tert-butyl 2-[(3-fluoro-4-pyridinyl)carbamoylamino]acetate (PubChem CID 122141871) has the molecular formula C12H16FN3O3 and a molecular weight of 269.28 g/mol. Its IUPAC name is tert-butyl 2-[(3-fluoro-4-pyridinyl)carbamoylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3-fluoro-4-pyridinyl)carbamoylamino]acetate
PubChem CID122141871
Molecular FormulaC12H16FN3O3
Molecular Weight269.28 g/mol
Exact Mass269.12
IUPAC Nametert-butyl 2-[(3-fluoro-4-pyridinyl)carbamoylamino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)Nc1ccncc1F
InChIInChI=1S/C12H16FN3O3/c1-12(2,3)19-10(17)7-15-11(18)16-9-4-5-14-6-8(9)13/h4-6H,7H2,1-3H3,(H2,14,15,16,18)
InChIKeyUTHFRMGHCPOQAX-UHFFFAOYSA-N
XLogP1.68
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-fluoro-4-pyridinyl)carbamoylamino]acetate?
The IUPAC name of tert-butyl 2-[(3-fluoro-4-pyridinyl)carbamoylamino]acetate (CID 122141871) is tert-butyl 2-[(3-fluoro-4-pyridinyl)carbamoylamino]acetate.
What is the SMILES notation for tert-butyl 2-[(3-fluoro-4-pyridinyl)carbamoylamino]acetate?
The canonical SMILES for tert-butyl 2-[(3-fluoro-4-pyridinyl)carbamoylamino]acetate is CC(C)(C)OC(=O)CNC(=O)Nc1ccncc1F.
What is the InChIKey of tert-butyl 2-[(3-fluoro-4-pyridinyl)carbamoylamino]acetate?
The InChIKey is UTHFRMGHCPOQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O3/c1-12(2,3)19-10(17)7-15-11(18)16-9-4-5-14-6-8(9)13/h4-6H,7H2,1-3H3,(H2,14,15,16,18).
What are the key properties of tert-butyl 2-[(3-fluoro-4-pyridinyl)carbamoylamino]acetate?
tert-butyl 2-[(3-fluoro-4-pyridinyl)carbamoylamino]acetate has a molecular weight of 269.28 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-fluoro-4-pyridinyl)carbamoylamino]acetate is sourced from PubChem (CID 122141871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).