1-fluorobutyl 2-(carbamoylamino)-3-methylbutanoate

C10H19FN2O3 — CID 122640271

IUPAC1-fluorobutyl 2-(carbamoylamino)-3-methylbutanoate
SMILESCCCC(F)OC(=O)C(NC(N)=O)C(C)C
InChIInChI=1S/C10H19FN2O3/c1-4-5-7(11)16-9(14)8(6(2)3)13-10(12)15/h6-8H,4-5H2,1-3H3,(H3,12,13,15)
InChIKeySTIHCKKZTHLWFN-UHFFFAOYSA-N
MW234.27 g/mol
LogP1.32
Rot. Bonds6

About 1-fluorobutyl 2-(carbamoylamino)-3-methylbutanoate

1-fluorobutyl 2-(carbamoylamino)-3-methylbutanoate (PubChem CID 122640271) has the molecular formula C10H19FN2O3 and a molecular weight of 234.27 g/mol. Its IUPAC name is 1-fluorobutyl 2-(carbamoylamino)-3-methylbutanoate.

Molecular Properties

Compound Name1-fluorobutyl 2-(carbamoylamino)-3-methylbutanoate
PubChem CID122640271
Molecular FormulaC10H19FN2O3
Molecular Weight234.27 g/mol
Exact Mass234.14
IUPAC Name1-fluorobutyl 2-(carbamoylamino)-3-methylbutanoate
SMILESCCCC(F)OC(=O)C(NC(N)=O)C(C)C
InChIInChI=1S/C10H19FN2O3/c1-4-5-7(11)16-9(14)8(6(2)3)13-10(12)15/h6-8H,4-5H2,1-3H3,(H3,12,13,15)
InChIKeySTIHCKKZTHLWFN-UHFFFAOYSA-N
XLogP1.32
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-fluorobutyl 2-(carbamoylamino)-3-methylbutanoate?
The IUPAC name of 1-fluorobutyl 2-(carbamoylamino)-3-methylbutanoate (CID 122640271) is 1-fluorobutyl 2-(carbamoylamino)-3-methylbutanoate.
What is the SMILES notation for 1-fluorobutyl 2-(carbamoylamino)-3-methylbutanoate?
The canonical SMILES for 1-fluorobutyl 2-(carbamoylamino)-3-methylbutanoate is CCCC(F)OC(=O)C(NC(N)=O)C(C)C.
What is the InChIKey of 1-fluorobutyl 2-(carbamoylamino)-3-methylbutanoate?
The InChIKey is STIHCKKZTHLWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19FN2O3/c1-4-5-7(11)16-9(14)8(6(2)3)13-10(12)15/h6-8H,4-5H2,1-3H3,(H3,12,13,15).
What are the key properties of 1-fluorobutyl 2-(carbamoylamino)-3-methylbutanoate?
1-fluorobutyl 2-(carbamoylamino)-3-methylbutanoate has a molecular weight of 234.27 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorobutyl 2-(carbamoylamino)-3-methylbutanoate is sourced from PubChem (CID 122640271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).