methyl (2S,4S)-1-but-3-enyl-4-fluoropyrrolidine-2-carboxylate

C10H16FNO2 — CID 86691120

IUPACmethyl (2S,4S)-1-but-3-enyl-4-fluoropyrrolidine-2-carboxylate
SMILESC=CCCN1C[C@@H](F)C[C@H]1C(=O)OC
InChIInChI=1S/C10H16FNO2/c1-3-4-5-12-7-8(11)6-9(12)10(13)14-2/h3,8-9H,1,4-7H2,2H3/t8-,9-/m0/s1
InChIKeyRZSBEMHOTZRYPC-IUCAKERBSA-N
MW201.24 g/mol
LogP1.15
Rot. Bonds4

About methyl (2S,4S)-1-but-3-enyl-4-fluoropyrrolidine-2-carboxylate

methyl (2S,4S)-1-but-3-enyl-4-fluoropyrrolidine-2-carboxylate (PubChem CID 86691120) has the molecular formula C10H16FNO2 and a molecular weight of 201.24 g/mol. Its IUPAC name is methyl (2S,4S)-1-but-3-enyl-4-fluoropyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-but-3-enyl-4-fluoropyrrolidine-2-carboxylate
PubChem CID86691120
Molecular FormulaC10H16FNO2
Molecular Weight201.24 g/mol
Exact Mass201.12
IUPAC Namemethyl (2S,4S)-1-but-3-enyl-4-fluoropyrrolidine-2-carboxylate
SMILESC=CCCN1C[C@@H](F)C[C@H]1C(=O)OC
InChIInChI=1S/C10H16FNO2/c1-3-4-5-12-7-8(11)6-9(12)10(13)14-2/h3,8-9H,1,4-7H2,2H3/t8-,9-/m0/s1
InChIKeyRZSBEMHOTZRYPC-IUCAKERBSA-N
XLogP1.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.24
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-but-3-enyl-4-fluoropyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-but-3-enyl-4-fluoropyrrolidine-2-carboxylate (CID 86691120) is methyl (2S,4S)-1-but-3-enyl-4-fluoropyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-but-3-enyl-4-fluoropyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-but-3-enyl-4-fluoropyrrolidine-2-carboxylate is C=CCCN1C[C@@H](F)C[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S,4S)-1-but-3-enyl-4-fluoropyrrolidine-2-carboxylate?
The InChIKey is RZSBEMHOTZRYPC-IUCAKERBSA-N. The full InChI is InChI=1S/C10H16FNO2/c1-3-4-5-12-7-8(11)6-9(12)10(13)14-2/h3,8-9H,1,4-7H2,2H3/t8-,9-/m0/s1.
What are the key properties of methyl (2S,4S)-1-but-3-enyl-4-fluoropyrrolidine-2-carboxylate?
methyl (2S,4S)-1-but-3-enyl-4-fluoropyrrolidine-2-carboxylate has a molecular weight of 201.24 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-but-3-enyl-4-fluoropyrrolidine-2-carboxylate is sourced from PubChem (CID 86691120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).