tert-butyl (2S)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxylate

C12H20F3NO3 — CID 113330977

IUPACtert-butyl (2S)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1CC(O)C(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-11(2,3)19-10(18)8-5-4-6-16(8)7-9(17)12(13,14)15/h8-9,17H,4-7H2,1-3H3/t8-,9?/m0/s1
InChIKeyFOJKWIGIZMFFJW-IENPIDJESA-N
MW283.29 g/mol
LogP1.72
Rot. Bonds3

About tert-butyl (2S)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxylate

tert-butyl (2S)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxylate (PubChem CID 113330977) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is tert-butyl (2S)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxylate
PubChem CID113330977
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Nametert-butyl (2S)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1CC(O)C(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-11(2,3)19-10(18)8-5-4-6-16(8)7-9(17)12(13,14)15/h8-9,17H,4-7H2,1-3H3/t8-,9?/m0/s1
InChIKeyFOJKWIGIZMFFJW-IENPIDJESA-N
XLogP1.72
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-1-(2,3-dihydroxypropyl)pyrrolidine-2-carboxylate
CID 82844513
tert-butyl (2R)-1-(aminomethyl)pyrrolidine-2-carboxylate
CID 93046631
2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]acetic acid
CID 67010126
tert-butyl (2R)-1-(2-hydroxy-2-methylpropyl)pyrrolidine-2-carboxylate
CID 115537592
tert-butyl (2R)-1-(cyclopropylmethyl)pyrrolidine-2-carboxylate
CID 81002802
tert-butyl 1-propylpyrrolidine-2-carboxylate
CID 23383587
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]acetic acid
CID 67010129
1-(3,3,3-trifluoro-2-hydroxypropyl)azepane-2-carboxylic acid
CID 64562379
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]acetic acid;hydrochloride
CID 67010128
tert-butyl (2S)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidine-2-carboxylate
CID 81003157
tert-butyl (2S)-1-butylpyrrolidine-2-carboxylate
CID 81002235
tert-butyl (2S)-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-2-carboxylate
CID 81002230

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxylate (CID 113330977) is tert-butyl (2S)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN1CC(O)C(F)(F)F.
What is the InChIKey of tert-butyl (2S)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxylate?
The InChIKey is FOJKWIGIZMFFJW-IENPIDJESA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-11(2,3)19-10(18)8-5-4-6-16(8)7-9(17)12(13,14)15/h8-9,17H,4-7H2,1-3H3/t8-,9?/m0/s1.
What are the key properties of tert-butyl (2S)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxylate has a molecular weight of 283.29 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 113330977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).