methyl (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]propanoate

C12H15FN2O3 — CID 5389876

IUPACmethyl (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)NCc1ccccc1F
InChIInChI=1S/C12H15FN2O3/c1-8(11(16)18-2)15-12(17)14-7-9-5-3-4-6-10(9)13/h3-6,8H,7H2,1-2H3,(H2,14,15,17)/t8-/m0/s1
InChIKeyLGBHCUBBTDUQCH-QMMMGPOBSA-N
MW254.26 g/mol
LogP1.19
Rot. Bonds4

About methyl (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]propanoate

methyl (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]propanoate (PubChem CID 5389876) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is methyl (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]propanoate
PubChem CID5389876
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Namemethyl (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)NCc1ccccc1F
InChIInChI=1S/C12H15FN2O3/c1-8(11(16)18-2)15-12(17)14-7-9-5-3-4-6-10(9)13/h3-6,8H,7H2,1-2H3,(H2,14,15,17)/t8-/m0/s1
InChIKeyLGBHCUBBTDUQCH-QMMMGPOBSA-N
XLogP1.19
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]propanoate?
The IUPAC name of methyl (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]propanoate (CID 5389876) is methyl (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]propanoate is COC(=O)[C@H](C)NC(=O)NCc1ccccc1F.
What is the InChIKey of methyl (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]propanoate?
The InChIKey is LGBHCUBBTDUQCH-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-8(11(16)18-2)15-12(17)14-7-9-5-3-4-6-10(9)13/h3-6,8H,7H2,1-2H3,(H2,14,15,17)/t8-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]propanoate?
methyl (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]propanoate has a molecular weight of 254.26 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]propanoate is sourced from PubChem (CID 5389876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).