benzyl (2S)-1-[(2R)-2-amino-3-fluoropropanoyl]pyrrolidine-2-carboxylate

C15H19FN2O3 — CID 54502157

IUPACbenzyl (2S)-1-[(2R)-2-amino-3-fluoropropanoyl]pyrrolidine-2-carboxylate
SMILESN[C@@H](CF)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C15H19FN2O3/c16-9-12(17)14(19)18-8-4-7-13(18)15(20)21-10-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10,17H2/t12-,13-/m0/s1
InChIKeyYDEJYKAMUOITJB-STQMWFEESA-N
MW294.33 g/mol
LogP1.02
Rot. Bonds5

About benzyl (2S)-1-[(2R)-2-amino-3-fluoropropanoyl]pyrrolidine-2-carboxylate

benzyl (2S)-1-[(2R)-2-amino-3-fluoropropanoyl]pyrrolidine-2-carboxylate (PubChem CID 54502157) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is benzyl (2S)-1-[(2R)-2-amino-3-fluoropropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[(2R)-2-amino-3-fluoropropanoyl]pyrrolidine-2-carboxylate
PubChem CID54502157
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Namebenzyl (2S)-1-[(2R)-2-amino-3-fluoropropanoyl]pyrrolidine-2-carboxylate
SMILESN[C@@H](CF)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C15H19FN2O3/c16-9-12(17)14(19)18-8-4-7-13(18)15(20)21-10-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10,17H2/t12-,13-/m0/s1
InChIKeyYDEJYKAMUOITJB-STQMWFEESA-N
XLogP1.02
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride
CID 13391124
benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409
(4S)-4-amino-2-benzyl-5-oxo-5-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]pentanoic acid
CID 18642142
benzyl 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate
CID 68762366
benzyl (2R)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 58726225
(2S)-2-phenylmethoxycarbonylpiperidine-1-carboxylic acid
CID 68786469
benzyl (2R)-1-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride
CID 162304517
benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate
CID 54052130
(2S)-1-[(2S)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoyl]pyrrolidine-2-carboxylic acid
CID 149437590
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138
benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 155936774
benzyl (2R)-1-[6-[(2R)-2-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylate
CID 54082754

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[(2R)-2-amino-3-fluoropropanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[(2R)-2-amino-3-fluoropropanoyl]pyrrolidine-2-carboxylate (CID 54502157) is benzyl (2S)-1-[(2R)-2-amino-3-fluoropropanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[(2R)-2-amino-3-fluoropropanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[(2R)-2-amino-3-fluoropropanoyl]pyrrolidine-2-carboxylate is N[C@@H](CF)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-1-[(2R)-2-amino-3-fluoropropanoyl]pyrrolidine-2-carboxylate?
The InChIKey is YDEJYKAMUOITJB-STQMWFEESA-N. The full InChI is InChI=1S/C15H19FN2O3/c16-9-12(17)14(19)18-8-4-7-13(18)15(20)21-10-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10,17H2/t12-,13-/m0/s1.
What are the key properties of benzyl (2S)-1-[(2R)-2-amino-3-fluoropropanoyl]pyrrolidine-2-carboxylate?
benzyl (2S)-1-[(2R)-2-amino-3-fluoropropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 294.33 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[(2R)-2-amino-3-fluoropropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 54502157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).