tert-butyl (2R)-1-[3-(2,2-difluoroethoxy)propanoyl]pyrrolidine-2-carboxylate

C14H23F2NO4 — CID 103209836

IUPACtert-butyl (2R)-1-[3-(2,2-difluoroethoxy)propanoyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCCN1C(=O)CCOCC(F)F
InChIInChI=1S/C14H23F2NO4/c1-14(2,3)21-13(19)10-5-4-7-17(10)12(18)6-8-20-9-11(15)16/h10-11H,4-9H2,1-3H3/t10-/m1/s1
InChIKeyHUONUGWVEPGZEF-SNVBAGLBSA-N
MW307.34 g/mol
LogP1.99
Rot. Bonds6

About tert-butyl (2R)-1-[3-(2,2-difluoroethoxy)propanoyl]pyrrolidine-2-carboxylate

tert-butyl (2R)-1-[3-(2,2-difluoroethoxy)propanoyl]pyrrolidine-2-carboxylate (PubChem CID 103209836) has the molecular formula C14H23F2NO4 and a molecular weight of 307.34 g/mol. Its IUPAC name is tert-butyl (2R)-1-[3-(2,2-difluoroethoxy)propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-1-[3-(2,2-difluoroethoxy)propanoyl]pyrrolidine-2-carboxylate
PubChem CID103209836
Molecular FormulaC14H23F2NO4
Molecular Weight307.34 g/mol
Exact Mass307.16
IUPAC Nametert-butyl (2R)-1-[3-(2,2-difluoroethoxy)propanoyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCCN1C(=O)CCOCC(F)F
InChIInChI=1S/C14H23F2NO4/c1-14(2,3)21-13(19)10-5-4-7-17(10)12(18)6-8-20-9-11(15)16/h10-11H,4-9H2,1-3H3/t10-/m1/s1
InChIKeyHUONUGWVEPGZEF-SNVBAGLBSA-N
XLogP1.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-1-(3-methoxypropanoyl)pyrrolidine-2-carboxylate
CID 81003896
tert-butyl (2S)-1-(4-methoxy-3-methylbutanoyl)pyrrolidine-2-carboxylate
CID 81003523
tert-butyl (2S)-1-(2-aminoacetyl)pyrrolidine-2-carboxylate;hydrochloride
CID 57383535
tert-butyl 1-(2-aminoacetyl)pyrrolidine-2-carboxylate;hydrochloride
CID 76532364
tert-butyl (2S)-1-butanoylpiperidine-2-carboxylate
CID 139635911
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid
CID 13299703
tert-butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 95973096
2-O-tert-butyl 1-O-(2-methylpropyl) (2R)-pyrrolidine-1,2-dicarboxylate
CID 115536127
tert-butyl (2R)-1-[2-[acetyl(methyl)amino]acetyl]pyrrolidine-2-carboxylate
CID 81002030
2-O-tert-butyl 1-O-ethyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 66902636
methyl 1-(3-methoxypropanoyl)pyrrolidine-2-carboxylate
CID 62590989
tert-butyl (2S)-1-[(E)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxobut-2-enoyl]pyrrolidine-2-carboxylate
CID 10835999

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-1-[3-(2,2-difluoroethoxy)propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R)-1-[3-(2,2-difluoroethoxy)propanoyl]pyrrolidine-2-carboxylate (CID 103209836) is tert-butyl (2R)-1-[3-(2,2-difluoroethoxy)propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-1-[3-(2,2-difluoroethoxy)propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-1-[3-(2,2-difluoroethoxy)propanoyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@H]1CCCN1C(=O)CCOCC(F)F.
What is the InChIKey of tert-butyl (2R)-1-[3-(2,2-difluoroethoxy)propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is HUONUGWVEPGZEF-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H23F2NO4/c1-14(2,3)21-13(19)10-5-4-7-17(10)12(18)6-8-20-9-11(15)16/h10-11H,4-9H2,1-3H3/t10-/m1/s1.
What are the key properties of tert-butyl (2R)-1-[3-(2,2-difluoroethoxy)propanoyl]pyrrolidine-2-carboxylate?
tert-butyl (2R)-1-[3-(2,2-difluoroethoxy)propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 307.34 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-1-[3-(2,2-difluoroethoxy)propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 103209836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).