benzyl (3S,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate

C12H15FN2O2 — CID 71262078

IUPACbenzyl (3S,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate
SMILESN[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1F
InChIInChI=1S/C12H15FN2O2/c13-10-6-15(7-11(10)14)12(16)17-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,14H2/t10-,11-/m0/s1
InChIKeyAVWBDFXDXCRQCS-QWRGUYRKSA-N
MW238.26 g/mol
LogP1.30
Rot. Bonds2

About benzyl (3S,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate

benzyl (3S,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate (PubChem CID 71262078) has the molecular formula C12H15FN2O2 and a molecular weight of 238.26 g/mol. Its IUPAC name is benzyl (3S,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate
PubChem CID71262078
Molecular FormulaC12H15FN2O2
Molecular Weight238.26 g/mol
Exact Mass238.11
IUPAC Namebenzyl (3S,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate
SMILESN[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1F
InChIInChI=1S/C12H15FN2O2/c13-10-6-15(7-11(10)14)12(16)17-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,14H2/t10-,11-/m0/s1
InChIKeyAVWBDFXDXCRQCS-QWRGUYRKSA-N
XLogP1.30
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (3R,4S)-4-amino-3-fluoropiperidine-1-carboxylate;hydrochloride
CID 129320025
benzyl 3-fluoro-4-methoxypyrrolidine-1-carboxylate
CID 20746063
benzyl (3R,4R)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidine-1-carboxylate;hydrochloride
CID 140599383
benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 91666693
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 154809529
1-(1-phenylmethoxycarbonylazetidin-3-yl)azetidine-3-carboxylic acid
CID 45072504
(3R,4R)-4-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 67126561
(3R,4S)-4-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 170901087
benzyl 3-ethyl-4-methylpyrrolidine-1-carboxylate
CID 70961150
benzyl 3-fluoro-4-iodopiperidine-1-carboxylate
CID 166077335
benzyl 3-fluoro-4-hydroxyazocane-1-carboxylate
CID 122547417

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3S,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate (CID 71262078) is benzyl (3S,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate is N[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1F.
What is the InChIKey of benzyl (3S,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is AVWBDFXDXCRQCS-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H15FN2O2/c13-10-6-15(7-11(10)14)12(16)17-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,14H2/t10-,11-/m0/s1.
What are the key properties of benzyl (3S,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate?
benzyl (3S,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 238.26 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 71262078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).