methyl 1-(fluoromethyl)-3-hydroxypyrrolidine-2-carboxylate

C7H12FNO3 — CID 165403441

IUPACmethyl 1-(fluoromethyl)-3-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1C(O)CCN1CF
InChIInChI=1S/C7H12FNO3/c1-12-7(11)6-5(10)2-3-9(6)4-8/h5-6,10H,2-4H2,1H3
InChIKeyGKYXLTUVMSGTOW-UHFFFAOYSA-N
MW177.17 g/mol
LogP-0.48
Rot. Bonds2

About methyl 1-(fluoromethyl)-3-hydroxypyrrolidine-2-carboxylate

methyl 1-(fluoromethyl)-3-hydroxypyrrolidine-2-carboxylate (PubChem CID 165403441) has the molecular formula C7H12FNO3 and a molecular weight of 177.17 g/mol. Its IUPAC name is methyl 1-(fluoromethyl)-3-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(fluoromethyl)-3-hydroxypyrrolidine-2-carboxylate
PubChem CID165403441
Molecular FormulaC7H12FNO3
Molecular Weight177.17 g/mol
Exact Mass177.08
IUPAC Namemethyl 1-(fluoromethyl)-3-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1C(O)CCN1CF
InChIInChI=1S/C7H12FNO3/c1-12-7(11)6-5(10)2-3-9(6)4-8/h5-6,10H,2-4H2,1H3
InChIKeyGKYXLTUVMSGTOW-UHFFFAOYSA-N
XLogP-0.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.17
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(fluoromethyl)-3-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(fluoromethyl)-3-hydroxypyrrolidine-2-carboxylate (CID 165403441) is methyl 1-(fluoromethyl)-3-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(fluoromethyl)-3-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(fluoromethyl)-3-hydroxypyrrolidine-2-carboxylate is COC(=O)C1C(O)CCN1CF.
What is the InChIKey of methyl 1-(fluoromethyl)-3-hydroxypyrrolidine-2-carboxylate?
The InChIKey is GKYXLTUVMSGTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12FNO3/c1-12-7(11)6-5(10)2-3-9(6)4-8/h5-6,10H,2-4H2,1H3.
What are the key properties of methyl 1-(fluoromethyl)-3-hydroxypyrrolidine-2-carboxylate?
methyl 1-(fluoromethyl)-3-hydroxypyrrolidine-2-carboxylate has a molecular weight of 177.17 g/mol, XLogP of -0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(fluoromethyl)-3-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 165403441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).