(3R,4R)-2-tert-butyl-3-hydroxy-4-[[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylamino]pyrrolidine-1-carboxylic acid

C13H21F3N2O5 — CID 66709357

IUPAC(3R,4R)-2-tert-butyl-3-hydroxy-4-[[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylamino]pyrrolidine-1-carboxylic acid
SMILESC[C@H](OC(=O)N[C@@H]1CN(C(=O)O)C(C(C)(C)C)[C@@H]1O)C(F)(F)F
InChIInChI=1S/C13H21F3N2O5/c1-6(13(14,15)16)23-10(20)17-7-5-18(11(21)22)9(8(7)19)12(2,3)4/h6-9,19H,5H2,1-4H3,(H,17,20)(H,21,22)/t6-,7+,8+,9?/m0/s1
InChIKeyORJXJSJDVRNCKQ-VCWZQCKKSA-N
MW342.31 g/mol
LogP1.80
Rot. Bonds2

About (3R,4R)-2-tert-butyl-3-hydroxy-4-[[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylamino]pyrrolidine-1-carboxylic acid

(3R,4R)-2-tert-butyl-3-hydroxy-4-[[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylamino]pyrrolidine-1-carboxylic acid (PubChem CID 66709357) has the molecular formula C13H21F3N2O5 and a molecular weight of 342.31 g/mol. Its IUPAC name is (3R,4R)-2-tert-butyl-3-hydroxy-4-[[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylamino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-2-tert-butyl-3-hydroxy-4-[[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylamino]pyrrolidine-1-carboxylic acid
PubChem CID66709357
Molecular FormulaC13H21F3N2O5
Molecular Weight342.31 g/mol
Exact Mass342.14
IUPAC Name(3R,4R)-2-tert-butyl-3-hydroxy-4-[[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylamino]pyrrolidine-1-carboxylic acid
SMILESC[C@H](OC(=O)N[C@@H]1CN(C(=O)O)C(C(C)(C)C)[C@@H]1O)C(F)(F)F
InChIInChI=1S/C13H21F3N2O5/c1-6(13(14,15)16)23-10(20)17-7-5-18(11(21)22)9(8(7)19)12(2,3)4/h6-9,19H,5H2,1-4H3,(H,17,20)(H,21,22)/t6-,7+,8+,9?/m0/s1
InChIKeyORJXJSJDVRNCKQ-VCWZQCKKSA-N
XLogP1.80
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2-tert-butyl-3-hydroxy-4-[[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylamino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3R,4R)-2-tert-butyl-3-hydroxy-4-[[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylamino]pyrrolidine-1-carboxylic acid (CID 66709357) is (3R,4R)-2-tert-butyl-3-hydroxy-4-[[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylamino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-2-tert-butyl-3-hydroxy-4-[[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylamino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R,4R)-2-tert-butyl-3-hydroxy-4-[[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylamino]pyrrolidine-1-carboxylic acid is C[C@H](OC(=O)N[C@@H]1CN(C(=O)O)C(C(C)(C)C)[C@@H]1O)C(F)(F)F.
What is the InChIKey of (3R,4R)-2-tert-butyl-3-hydroxy-4-[[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylamino]pyrrolidine-1-carboxylic acid?
The InChIKey is ORJXJSJDVRNCKQ-VCWZQCKKSA-N. The full InChI is InChI=1S/C13H21F3N2O5/c1-6(13(14,15)16)23-10(20)17-7-5-18(11(21)22)9(8(7)19)12(2,3)4/h6-9,19H,5H2,1-4H3,(H,17,20)(H,21,22)/t6-,7+,8+,9?/m0/s1.
What are the key properties of (3R,4R)-2-tert-butyl-3-hydroxy-4-[[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylamino]pyrrolidine-1-carboxylic acid?
(3R,4R)-2-tert-butyl-3-hydroxy-4-[[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylamino]pyrrolidine-1-carboxylic acid has a molecular weight of 342.31 g/mol, XLogP of 1.80, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-2-tert-butyl-3-hydroxy-4-[[(2S)-1,1,1-trifluoropropan-2-yl]oxycarbonylamino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 66709357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).