benzyl formate;(3R,4R)-4-fluoropyrrolidin-3-amine

C12H17FN2O2 — CID 174927682

IUPACbenzyl formate;(3R,4R)-4-fluoropyrrolidin-3-amine
SMILESN[C@@H]1CNC[C@H]1F.O=COCc1ccccc1
InChIInChI=1S/C8H8O2.C4H9FN2/c9-7-10-6-8-4-2-1-3-5-8;5-3-1-7-2-4(3)6/h1-5,7H,6H2;3-4,7H,1-2,6H2/t;3-,4-/m.1/s1
InChIKeyJJOWWCBFIRTVPI-WKUSAUFCSA-N
MW240.28 g/mol
LogP0.61
Rot. Bonds3

About benzyl formate;(3R,4R)-4-fluoropyrrolidin-3-amine

benzyl formate;(3R,4R)-4-fluoropyrrolidin-3-amine (PubChem CID 174927682) has the molecular formula C12H17FN2O2 and a molecular weight of 240.28 g/mol. Its IUPAC name is benzyl formate;(3R,4R)-4-fluoropyrrolidin-3-amine.

Molecular Properties

Compound Namebenzyl formate;(3R,4R)-4-fluoropyrrolidin-3-amine
PubChem CID174927682
Molecular FormulaC12H17FN2O2
Molecular Weight240.28 g/mol
Exact Mass240.13
IUPAC Namebenzyl formate;(3R,4R)-4-fluoropyrrolidin-3-amine
SMILESN[C@@H]1CNC[C@H]1F.O=COCc1ccccc1
InChIInChI=1S/C8H8O2.C4H9FN2/c9-7-10-6-8-4-2-1-3-5-8;5-3-1-7-2-4(3)6/h1-5,7H,6H2;3-4,7H,1-2,6H2/t;3-,4-/m.1/s1
InChIKeyJJOWWCBFIRTVPI-WKUSAUFCSA-N
XLogP0.61
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl formate;2-methylazetidine
CID 159394402
benzyl formate;(6S)-6-methylpiperazin-2-one
CID 174951053
benzyl formate;pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane
CID 174582130
benzyl formate;(3S,4S)-4-ethenyl-3-fluoropyrrolidin-2-one
CID 161079088
benzyl formate;piperidin-3-ylhydrazine
CID 174774253
benzyl formate;2-bromo-1-[(3R,4S)-4-ethylpyrrolidin-3-yl]ethanone
CID 175158622
benzyl formate;ethane;4-fluoro-1-methylpiperidine
CID 143937887
benzyl N-[[(3S,4S)-4-fluoropyrrolidin-3-yl]methyl]carbamate
CID 131116805
benzyl N-[(3S,4S)-4-fluoropyrrolidin-3-yl]carbamate
CID 91757646
benzyl formate;piperazine-1-carbothioamide
CID 157433611
[4-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]phenyl]methyl formate
CID 118067597
benzyl formate;tert-butyl N-[(3S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 174724044

Frequently Asked Questions

What is the IUPAC name of benzyl formate;(3R,4R)-4-fluoropyrrolidin-3-amine?
The IUPAC name of benzyl formate;(3R,4R)-4-fluoropyrrolidin-3-amine (CID 174927682) is benzyl formate;(3R,4R)-4-fluoropyrrolidin-3-amine.
What is the SMILES notation for benzyl formate;(3R,4R)-4-fluoropyrrolidin-3-amine?
The canonical SMILES for benzyl formate;(3R,4R)-4-fluoropyrrolidin-3-amine is N[C@@H]1CNC[C@H]1F.O=COCc1ccccc1.
What is the InChIKey of benzyl formate;(3R,4R)-4-fluoropyrrolidin-3-amine?
The InChIKey is JJOWWCBFIRTVPI-WKUSAUFCSA-N. The full InChI is InChI=1S/C8H8O2.C4H9FN2/c9-7-10-6-8-4-2-1-3-5-8;5-3-1-7-2-4(3)6/h1-5,7H,6H2;3-4,7H,1-2,6H2/t;3-,4-/m.1/s1.
What are the key properties of benzyl formate;(3R,4R)-4-fluoropyrrolidin-3-amine?
benzyl formate;(3R,4R)-4-fluoropyrrolidin-3-amine has a molecular weight of 240.28 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl formate;(3R,4R)-4-fluoropyrrolidin-3-amine is sourced from PubChem (CID 174927682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).