benzyl (3S)-3-amino-3-(fluoromethyl)pyrrolidine-1-carboxylate

C13H17FN2O2 — CID 124634406

IUPACbenzyl (3S)-3-amino-3-(fluoromethyl)pyrrolidine-1-carboxylate
SMILESN[C@@]1(CF)CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C13H17FN2O2/c14-9-13(15)6-7-16(10-13)12(17)18-8-11-4-2-1-3-5-11/h1-5H,6-10,15H2/t13-/m1/s1
InChIKeyCJCCGYFPDGOQDW-CYBMUJFWSA-N
MW252.29 g/mol
LogP1.70
Rot. Bonds3

About benzyl (3S)-3-amino-3-(fluoromethyl)pyrrolidine-1-carboxylate

benzyl (3S)-3-amino-3-(fluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 124634406) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is benzyl (3S)-3-amino-3-(fluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-amino-3-(fluoromethyl)pyrrolidine-1-carboxylate
PubChem CID124634406
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Namebenzyl (3S)-3-amino-3-(fluoromethyl)pyrrolidine-1-carboxylate
SMILESN[C@@]1(CF)CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C13H17FN2O2/c14-9-13(15)6-7-16(10-13)12(17)18-8-11-4-2-1-3-5-11/h1-5H,6-10,15H2/t13-/m1/s1
InChIKeyCJCCGYFPDGOQDW-CYBMUJFWSA-N
XLogP1.70
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 19691484
benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 121242240
benzyl 3-amino-3-(aminomethyl)piperidine-1-carboxylate
CID 164535142
benzyl 3-amino-3-ethylpiperidine-1-carboxylate
CID 165464075
benzyl (2S,3R)-2-amino-5-azaspiro[2.4]heptane-5-carboxylate
CID 97294914
benzyl (3R)-3-amino-3-methylpiperidine-1-carboxylate;hydrochloride
CID 119081423
benzyl 3,3-difluoro-6-azaspiro[3.4]octane-6-carboxylate
CID 155144869
benzyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 14127359
benzyl (3R)-1-oxa-6-azaspiro[2.4]heptane-6-carboxylate
CID 97169066
(3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 71814981
3-tert-butyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 135241816
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-amino-3-(fluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-amino-3-(fluoromethyl)pyrrolidine-1-carboxylate (CID 124634406) is benzyl (3S)-3-amino-3-(fluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-amino-3-(fluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-amino-3-(fluoromethyl)pyrrolidine-1-carboxylate is N[C@@]1(CF)CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (3S)-3-amino-3-(fluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is CJCCGYFPDGOQDW-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H17FN2O2/c14-9-13(15)6-7-16(10-13)12(17)18-8-11-4-2-1-3-5-11/h1-5H,6-10,15H2/t13-/m1/s1.
What are the key properties of benzyl (3S)-3-amino-3-(fluoromethyl)pyrrolidine-1-carboxylate?
benzyl (3S)-3-amino-3-(fluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 252.29 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-amino-3-(fluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 124634406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).