benzyl 3-fluoro-3-(sulfanylmethyl)pyrrolidine-1-carboxylate

C13H16FNO2S — CID 21041113

IUPACbenzyl 3-fluoro-3-(sulfanylmethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(F)(CS)C1
InChIInChI=1S/C13H16FNO2S/c14-13(10-18)6-7-15(9-13)12(16)17-8-11-4-2-1-3-5-11/h1-5,18H,6-10H2
InChIKeyKQIYMDNWUHLFNS-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.67
Rot. Bonds3

About benzyl 3-fluoro-3-(sulfanylmethyl)pyrrolidine-1-carboxylate

benzyl 3-fluoro-3-(sulfanylmethyl)pyrrolidine-1-carboxylate (PubChem CID 21041113) has the molecular formula C13H16FNO2S and a molecular weight of 269.34 g/mol. Its IUPAC name is benzyl 3-fluoro-3-(sulfanylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-fluoro-3-(sulfanylmethyl)pyrrolidine-1-carboxylate
PubChem CID21041113
Molecular FormulaC13H16FNO2S
Molecular Weight269.34 g/mol
Exact Mass269.09
IUPAC Namebenzyl 3-fluoro-3-(sulfanylmethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(F)(CS)C1
InChIInChI=1S/C13H16FNO2S/c14-13(10-18)6-7-15(9-13)12(16)17-8-11-4-2-1-3-5-11/h1-5,18H,6-10H2
InChIKeyKQIYMDNWUHLFNS-UHFFFAOYSA-N
XLogP2.67
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-N-Cbz-3-pyrrolidinone
CID 561203
Benzyl 3-pyrroline-1-carboxylate
CID 643471
Benzyl 5,6-dihydropyridine-1(2H)-carboxylate
CID 11458613
Benzyl 2-oxopyrrolidine-1-carboxylate
CID 10932936
Benzyl 4-methylidenepiperidine-1-carboxylate
CID 15519136
Benzyl 3-(chlorosulfonyl)pyrrolidine-1-carboxylate
CID 53229936
Phenylmethyl (3S)-3-fluoro-1-pyrrolidinecarboxylate
CID 15197579
Benzyl piperidine-1-carboxylate
CID 228749
Benzyl 3-bromopyrrolidine-1-carboxylate
CID 53487977
3-Aminoethyl-1-N-Cbz-pyrrolidine
CID 2756422
benzyl (3S)-3-(chlorosulfonyl)pyrrolidine-1-carboxylate
CID 46946879
benzyl (3R)-3-(chlorosulfonyl)pyrrolidine-1-carboxylate
CID 46946880

Frequently Asked Questions

What is the IUPAC name of benzyl 3-fluoro-3-(sulfanylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-fluoro-3-(sulfanylmethyl)pyrrolidine-1-carboxylate (CID 21041113) is benzyl 3-fluoro-3-(sulfanylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-fluoro-3-(sulfanylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-fluoro-3-(sulfanylmethyl)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(F)(CS)C1.
What is the InChIKey of benzyl 3-fluoro-3-(sulfanylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is KQIYMDNWUHLFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2S/c14-13(10-18)6-7-15(9-13)12(16)17-8-11-4-2-1-3-5-11/h1-5,18H,6-10H2.
What are the key properties of benzyl 3-fluoro-3-(sulfanylmethyl)pyrrolidine-1-carboxylate?
benzyl 3-fluoro-3-(sulfanylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-fluoro-3-(sulfanylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 21041113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).