benzyl formate;(3S,4S)-4-ethenyl-3-fluoropyrrolidin-2-one

C14H16FNO3 — CID 161079088

IUPACbenzyl formate;(3S,4S)-4-ethenyl-3-fluoropyrrolidin-2-one
SMILESC=C[C@H]1CNC(=O)[C@H]1F.O=COCc1ccccc1
InChIInChI=1S/C8H8O2.C6H8FNO/c9-7-10-6-8-4-2-1-3-5-8;1-2-4-3-8-6(9)5(4)7/h1-5,7H,6H2;2,4-5H,1,3H2,(H,8,9)/t;4-,5-/m.0/s1
InChIKeyUFRCPMDSERFUHC-CKDWGAALSA-N
MW265.28 g/mol
LogP1.62
Rot. Bonds4

About benzyl formate;(3S,4S)-4-ethenyl-3-fluoropyrrolidin-2-one

benzyl formate;(3S,4S)-4-ethenyl-3-fluoropyrrolidin-2-one (PubChem CID 161079088) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is benzyl formate;(3S,4S)-4-ethenyl-3-fluoropyrrolidin-2-one.

Molecular Properties

Compound Namebenzyl formate;(3S,4S)-4-ethenyl-3-fluoropyrrolidin-2-one
PubChem CID161079088
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Namebenzyl formate;(3S,4S)-4-ethenyl-3-fluoropyrrolidin-2-one
SMILESC=C[C@H]1CNC(=O)[C@H]1F.O=COCc1ccccc1
InChIInChI=1S/C8H8O2.C6H8FNO/c9-7-10-6-8-4-2-1-3-5-8;1-2-4-3-8-6(9)5(4)7/h1-5,7H,6H2;2,4-5H,1,3H2,(H,8,9)/t;4-,5-/m.0/s1
InChIKeyUFRCPMDSERFUHC-CKDWGAALSA-N
XLogP1.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl formate;(3R,4R)-4-fluoropyrrolidin-3-amine
CID 174927682
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CID 174951053
benzyl formate;pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
CID 174582130
benzyl formate;ethane;4-fluoro-1-methylpiperidine
CID 143937887
benzyl formate;1H-pyrazole
CID 175258603
(3S)-3-phenylmethoxyazetidin-2-one
CID 10773649
benzyl formate;2-phenyladamantane
CID 162139148
[4-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl formate
CID 118067597
[4-(ethenoxymethyl)phenyl]methyl formate
CID 139924907
ethenoxymethylbenzene
CID 11116115
benzylbenzene;prop-2-enyl formate
CID 174413200

Frequently Asked Questions

What is the IUPAC name of benzyl formate;(3S,4S)-4-ethenyl-3-fluoropyrrolidin-2-one?
The IUPAC name of benzyl formate;(3S,4S)-4-ethenyl-3-fluoropyrrolidin-2-one (CID 161079088) is benzyl formate;(3S,4S)-4-ethenyl-3-fluoropyrrolidin-2-one.
What is the SMILES notation for benzyl formate;(3S,4S)-4-ethenyl-3-fluoropyrrolidin-2-one?
The canonical SMILES for benzyl formate;(3S,4S)-4-ethenyl-3-fluoropyrrolidin-2-one is C=C[C@H]1CNC(=O)[C@H]1F.O=COCc1ccccc1.
What is the InChIKey of benzyl formate;(3S,4S)-4-ethenyl-3-fluoropyrrolidin-2-one?
The InChIKey is UFRCPMDSERFUHC-CKDWGAALSA-N. The full InChI is InChI=1S/C8H8O2.C6H8FNO/c9-7-10-6-8-4-2-1-3-5-8;1-2-4-3-8-6(9)5(4)7/h1-5,7H,6H2;2,4-5H,1,3H2,(H,8,9)/t;4-,5-/m.0/s1.
What are the key properties of benzyl formate;(3S,4S)-4-ethenyl-3-fluoropyrrolidin-2-one?
benzyl formate;(3S,4S)-4-ethenyl-3-fluoropyrrolidin-2-one has a molecular weight of 265.28 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl formate;(3S,4S)-4-ethenyl-3-fluoropyrrolidin-2-one is sourced from PubChem (CID 161079088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).