methyl 5-(fluoromethyl)pyrrolidine-3-carboxylate

C7H12FNO2 — CID 67033610

IUPACmethyl 5-(fluoromethyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CNC(CF)C1
InChIInChI=1S/C7H12FNO2/c1-11-7(10)5-2-6(3-8)9-4-5/h5-6,9H,2-4H2,1H3
InChIKeyAUXDDUIBPNUSQL-UHFFFAOYSA-N
MW161.18 g/mol
LogP0.11
Rot. Bonds2

About methyl 5-(fluoromethyl)pyrrolidine-3-carboxylate

methyl 5-(fluoromethyl)pyrrolidine-3-carboxylate (PubChem CID 67033610) has the molecular formula C7H12FNO2 and a molecular weight of 161.18 g/mol. Its IUPAC name is methyl 5-(fluoromethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(fluoromethyl)pyrrolidine-3-carboxylate
PubChem CID67033610
Molecular FormulaC7H12FNO2
Molecular Weight161.18 g/mol
Exact Mass161.09
IUPAC Namemethyl 5-(fluoromethyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CNC(CF)C1
InChIInChI=1S/C7H12FNO2/c1-11-7(10)5-2-6(3-8)9-4-5/h5-6,9H,2-4H2,1H3
InChIKeyAUXDDUIBPNUSQL-UHFFFAOYSA-N
XLogP0.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.18
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl (3R,5R)-piperidine-3,5-dicarboxylate
CID 69137212
methyl (3S,5R,6R)-5,6-dimethylpiperidine-3-carboxylate;hydrochloride
CID 155943979
cis-methyl (1R,2R)-2-(fluoromethyl)cyclopropane-1-carboxylate
CID 122227702
2-O-tert-butyl 4-O-methyl pyrrolidine-2,4-dicarboxylate
CID 73094768
methyl (3R)-5-methylpiperidine-3-carboxylate
CID 178133263
methyl (3R,6S)-6-methylpiperidine-3-carboxylate
CID 59277634
benzyl (3S,5S)-5-(methoxymethyl)pyrrolidine-3-carboxylate
CID 71148549
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
methyl (3S,5S)-5-methoxypiperidine-3-carboxylate
CID 124509731
methyl 5-methylpiperidine-3-carboxylate;hydrochloride
CID 75464874
methyl (3S,6R)-6-methylpiperidine-3-carboxylate;hydrochloride
CID 101043498

Frequently Asked Questions

What is the IUPAC name of methyl 5-(fluoromethyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 5-(fluoromethyl)pyrrolidine-3-carboxylate (CID 67033610) is methyl 5-(fluoromethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 5-(fluoromethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 5-(fluoromethyl)pyrrolidine-3-carboxylate is COC(=O)C1CNC(CF)C1.
What is the InChIKey of methyl 5-(fluoromethyl)pyrrolidine-3-carboxylate?
The InChIKey is AUXDDUIBPNUSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12FNO2/c1-11-7(10)5-2-6(3-8)9-4-5/h5-6,9H,2-4H2,1H3.
What are the key properties of methyl 5-(fluoromethyl)pyrrolidine-3-carboxylate?
methyl 5-(fluoromethyl)pyrrolidine-3-carboxylate has a molecular weight of 161.18 g/mol, XLogP of 0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(fluoromethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 67033610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).