benzyl (2S)-2-[(E)-2-fluoroethenyl]pyrrolidine-1-carboxylate

C14H16FNO2 — CID 134862743

IUPACbenzyl (2S)-2-[(E)-2-fluoroethenyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H]1/C=C/F
InChIInChI=1S/C14H16FNO2/c15-9-8-13-7-4-10-16(13)14(17)18-11-12-5-2-1-3-6-12/h1-3,5-6,8-9,13H,4,7,10-11H2/b9-8+/t13-/m0/s1
InChIKeyXQUBSRTYAMIFGA-XEHSLEBBSA-N
MW249.29 g/mol
LogP3.27
Rot. Bonds3

About benzyl (2S)-2-[(E)-2-fluoroethenyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[(E)-2-fluoroethenyl]pyrrolidine-1-carboxylate (PubChem CID 134862743) has the molecular formula C14H16FNO2 and a molecular weight of 249.29 g/mol. Its IUPAC name is benzyl (2S)-2-[(E)-2-fluoroethenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(E)-2-fluoroethenyl]pyrrolidine-1-carboxylate
PubChem CID134862743
Molecular FormulaC14H16FNO2
Molecular Weight249.29 g/mol
Exact Mass249.12
IUPAC Namebenzyl (2S)-2-[(E)-2-fluoroethenyl]pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H]1/C=C/F
InChIInChI=1S/C14H16FNO2/c15-9-8-13-7-4-10-16(13)14(17)18-11-12-5-2-1-3-6-12/h1-3,5-6,8-9,13H,4,7,10-11H2/b9-8+/t13-/m0/s1
InChIKeyXQUBSRTYAMIFGA-XEHSLEBBSA-N
XLogP3.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 5314177
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CID 6950961
(S)-(+)-1-Cbz-3-pyrrolidinol
CID 13438604
Benzyl 3-hydroxypyrrolidine-1-carboxylate
CID 560953
1-N-Cbz-3-pyrrolidinone
CID 561203
Benzyl 3-pyrroline-1-carboxylate
CID 643471
Benzyl 5,6-dihydropyridine-1(2H)-carboxylate
CID 11458613
Benzyl 3,4-dihydropyridine-1(2H)-carboxylate
CID 15637681
Benzyl 4-aminobutyl(3-aminopropyl)carbamate
CID 389610
Benzyl 4-[(2-cyclohexylidene-2-fluoroethyl)amino]-1-piperidinecarboxylate
CID 23646099
benzyl N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]carbamate
CID 46877990

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(E)-2-fluoroethenyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[(E)-2-fluoroethenyl]pyrrolidine-1-carboxylate (CID 134862743) is benzyl (2S)-2-[(E)-2-fluoroethenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[(E)-2-fluoroethenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[(E)-2-fluoroethenyl]pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC[C@H]1/C=C/F.
What is the InChIKey of benzyl (2S)-2-[(E)-2-fluoroethenyl]pyrrolidine-1-carboxylate?
The InChIKey is XQUBSRTYAMIFGA-XEHSLEBBSA-N. The full InChI is InChI=1S/C14H16FNO2/c15-9-8-13-7-4-10-16(13)14(17)18-11-12-5-2-1-3-6-12/h1-3,5-6,8-9,13H,4,7,10-11H2/b9-8+/t13-/m0/s1.
What are the key properties of benzyl (2S)-2-[(E)-2-fluoroethenyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[(E)-2-fluoroethenyl]pyrrolidine-1-carboxylate has a molecular weight of 249.29 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(E)-2-fluoroethenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134862743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).