methyl (2S,5S)-1-benzyl-5-(fluoromethyl)pyrrolidine-2-carboxylate

C14H18FNO2 — CID 53253385

IUPACmethyl (2S,5S)-1-benzyl-5-(fluoromethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](CF)N1Cc1ccccc1
InChIInChI=1S/C14H18FNO2/c1-18-14(17)13-8-7-12(9-15)16(13)10-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13-/m0/s1
InChIKeyBTAVFPMQASRVQB-STQMWFEESA-N
MW251.30 g/mol
LogP2.16
Rot. Bonds4

About methyl (2S,5S)-1-benzyl-5-(fluoromethyl)pyrrolidine-2-carboxylate

methyl (2S,5S)-1-benzyl-5-(fluoromethyl)pyrrolidine-2-carboxylate (PubChem CID 53253385) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is methyl (2S,5S)-1-benzyl-5-(fluoromethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5S)-1-benzyl-5-(fluoromethyl)pyrrolidine-2-carboxylate
PubChem CID53253385
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Namemethyl (2S,5S)-1-benzyl-5-(fluoromethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](CF)N1Cc1ccccc1
InChIInChI=1S/C14H18FNO2/c1-18-14(17)13-8-7-12(9-15)16(13)10-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13-/m0/s1
InChIKeyBTAVFPMQASRVQB-STQMWFEESA-N
XLogP2.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,5S)-1-benzyl-5-(fluoromethyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,5S)-1-benzyl-5-(fluoromethyl)pyrrolidine-2-carboxylate (CID 53253385) is methyl (2S,5S)-1-benzyl-5-(fluoromethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,5S)-1-benzyl-5-(fluoromethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,5S)-1-benzyl-5-(fluoromethyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC[C@@H](CF)N1Cc1ccccc1.
What is the InChIKey of methyl (2S,5S)-1-benzyl-5-(fluoromethyl)pyrrolidine-2-carboxylate?
The InChIKey is BTAVFPMQASRVQB-STQMWFEESA-N. The full InChI is InChI=1S/C14H18FNO2/c1-18-14(17)13-8-7-12(9-15)16(13)10-11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3/t12-,13-/m0/s1.
What are the key properties of methyl (2S,5S)-1-benzyl-5-(fluoromethyl)pyrrolidine-2-carboxylate?
methyl (2S,5S)-1-benzyl-5-(fluoromethyl)pyrrolidine-2-carboxylate has a molecular weight of 251.30 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5S)-1-benzyl-5-(fluoromethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 53253385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).