benzyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-2-carboxylate

C13H15F2NO3 — CID 169198673

IUPACbenzyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1C[C@@H](OC(F)F)CN1
InChIInChI=1S/C13H15F2NO3/c14-13(15)19-10-6-11(16-7-10)12(17)18-8-9-4-2-1-3-5-9/h1-5,10-11,13,16H,6-8H2/t10-,11+/m1/s1
InChIKeyARIJCSUZKZMNFO-MNOVXSKESA-N
MW271.26 g/mol
LogP1.70
Rot. Bonds5

About benzyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-2-carboxylate

benzyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-2-carboxylate (PubChem CID 169198673) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is benzyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-2-carboxylate
PubChem CID169198673
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Namebenzyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1C[C@@H](OC(F)F)CN1
InChIInChI=1S/C13H15F2NO3/c14-13(15)19-10-6-11(16-7-10)12(17)18-8-9-4-2-1-3-5-9/h1-5,10-11,13,16H,6-8H2/t10-,11+/m1/s1
InChIKeyARIJCSUZKZMNFO-MNOVXSKESA-N
XLogP1.70
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 123268049
benzyl 4-(3-methylbutanoylamino)pyrrolidine-2-carboxylate
CID 153335145
benzyl 4-hydroxy-1-methylpyrrolidine-2-carboxylate;benzyl 4-hydroxypyrrolidine-2-carboxylate;methane
CID 158466809
benzyl (2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxylate
CID 70673934
benzyl 4-(difluoromethoxy)piperidine-1-carboxylate
CID 67527865
1-O-benzyl 2-O-methyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate
CID 163226380
benzyl (2R,5S)-5-(phenylmethoxyamino)piperidine-2-carboxylate;oxalic acid
CID 175022601
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
benzyl 1,3-thiazolidine-4-carboxylate;hydrochloride
CID 70055979
benzyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11139299
benzyl (5S)-8-(phenylmethoxyamino)-6-azaspiro[2.5]octane-5-carboxylate
CID 139359846
(2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid
CID 45072529

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-2-carboxylate (CID 169198673) is benzyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-2-carboxylate is O=C(OCc1ccccc1)[C@@H]1C[C@@H](OC(F)F)CN1.
What is the InChIKey of benzyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-2-carboxylate?
The InChIKey is ARIJCSUZKZMNFO-MNOVXSKESA-N. The full InChI is InChI=1S/C13H15F2NO3/c14-13(15)19-10-6-11(16-7-10)12(17)18-8-9-4-2-1-3-5-9/h1-5,10-11,13,16H,6-8H2/t10-,11+/m1/s1.
What are the key properties of benzyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-2-carboxylate?
benzyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-2-carboxylate has a molecular weight of 271.26 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 169198673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).