methyl (3S)-3-fluoro-2-oxopyrrolidine-3-carboxylate;hydrate

C6H10FNO4 — CID 139201072

IUPACmethyl (3S)-3-fluoro-2-oxopyrrolidine-3-carboxylate;hydrate
SMILESCOC(=O)[C@]1(F)CCNC1=O.O
InChIInChI=1S/C6H8FNO3.H2O/c1-11-5(10)6(7)2-3-8-4(6)9;/h2-3H2,1H3,(H,8,9);1H2/t6-;/m0./s1
InChIKeyFNRPPWPFWDEBND-RGMNGODLSA-N
MW179.15 g/mol
LogP-1.44
Rot. Bonds1

About methyl (3S)-3-fluoro-2-oxopyrrolidine-3-carboxylate;hydrate

methyl (3S)-3-fluoro-2-oxopyrrolidine-3-carboxylate;hydrate (PubChem CID 139201072) has the molecular formula C6H10FNO4 and a molecular weight of 179.15 g/mol. Its IUPAC name is methyl (3S)-3-fluoro-2-oxopyrrolidine-3-carboxylate;hydrate.

Molecular Properties

Compound Namemethyl (3S)-3-fluoro-2-oxopyrrolidine-3-carboxylate;hydrate
PubChem CID139201072
Molecular FormulaC6H10FNO4
Molecular Weight179.15 g/mol
Exact Mass179.06
IUPAC Namemethyl (3S)-3-fluoro-2-oxopyrrolidine-3-carboxylate;hydrate
SMILESCOC(=O)[C@]1(F)CCNC1=O.O
InChIInChI=1S/C6H8FNO3.H2O/c1-11-5(10)6(7)2-3-8-4(6)9;/h2-3H2,1H3,(H,8,9);1H2/t6-;/m0./s1
InChIKeyFNRPPWPFWDEBND-RGMNGODLSA-N
XLogP-1.44
TPSA86.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.15
LogP ≤ 5-1.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-fluoro-2-oxopyrrolidine-3-carboxylate;hydrate?
The IUPAC name of methyl (3S)-3-fluoro-2-oxopyrrolidine-3-carboxylate;hydrate (CID 139201072) is methyl (3S)-3-fluoro-2-oxopyrrolidine-3-carboxylate;hydrate.
What is the SMILES notation for methyl (3S)-3-fluoro-2-oxopyrrolidine-3-carboxylate;hydrate?
The canonical SMILES for methyl (3S)-3-fluoro-2-oxopyrrolidine-3-carboxylate;hydrate is COC(=O)[C@]1(F)CCNC1=O.O.
What is the InChIKey of methyl (3S)-3-fluoro-2-oxopyrrolidine-3-carboxylate;hydrate?
The InChIKey is FNRPPWPFWDEBND-RGMNGODLSA-N. The full InChI is InChI=1S/C6H8FNO3.H2O/c1-11-5(10)6(7)2-3-8-4(6)9;/h2-3H2,1H3,(H,8,9);1H2/t6-;/m0./s1.
What are the key properties of methyl (3S)-3-fluoro-2-oxopyrrolidine-3-carboxylate;hydrate?
methyl (3S)-3-fluoro-2-oxopyrrolidine-3-carboxylate;hydrate has a molecular weight of 179.15 g/mol, XLogP of -1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-fluoro-2-oxopyrrolidine-3-carboxylate;hydrate is sourced from PubChem (CID 139201072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).