(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-2-carboxylic acid

C12H16F5NO4 — CID 154846623

IUPAC(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@H](C(F)(F)C(F)(F)F)[C@@H]1C(=O)O
InChIInChI=1S/C12H16F5NO4/c1-10(2,3)22-9(21)18-5-4-6(7(18)8(19)20)11(13,14)12(15,16)17/h6-7H,4-5H2,1-3H3,(H,19,20)/t6-,7+/m0/s1
InChIKeyVOEPLWTXPWGUHG-NKWVEPMBSA-N
MW333.25 g/mol
LogP2.89
Rot. Bonds2

About (2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-2-carboxylic acid

(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-2-carboxylic acid (PubChem CID 154846623) has the molecular formula C12H16F5NO4 and a molecular weight of 333.25 g/mol. Its IUPAC name is (2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-2-carboxylic acid
PubChem CID154846623
Molecular FormulaC12H16F5NO4
Molecular Weight333.25 g/mol
Exact Mass333.10
IUPAC Name(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@H](C(F)(F)C(F)(F)F)[C@@H]1C(=O)O
InChIInChI=1S/C12H16F5NO4/c1-10(2,3)22-9(21)18-5-4-6(7(18)8(19)20)11(13,14)12(15,16)17/h6-7H,4-5H2,1-3H3,(H,19,20)/t6-,7+/m0/s1
InChIKeyVOEPLWTXPWGUHG-NKWVEPMBSA-N
XLogP2.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 54594756
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2,3-dicarboxylic acid
CID 67220720
(2S,3S)-3-tert-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 129412029
(2R,3R)-3-(fluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 168908245
3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 22324543
ditert-butyl (3S)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 90943157
(3R)-3-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 20828625
(2S)-3-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 69352248
(2S,3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 54475314
(2S,3R)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86326501
(2R,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;(2S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 163339159
(2R,3R)-3-cyclobutyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86337811

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-2-carboxylic acid (CID 154846623) is (2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CC[C@H](C(F)(F)C(F)(F)F)[C@@H]1C(=O)O.
What is the InChIKey of (2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is VOEPLWTXPWGUHG-NKWVEPMBSA-N. The full InChI is InChI=1S/C12H16F5NO4/c1-10(2,3)22-9(21)18-5-4-6(7(18)8(19)20)11(13,14)12(15,16)17/h6-7H,4-5H2,1-3H3,(H,19,20)/t6-,7+/m0/s1.
What are the key properties of (2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-2-carboxylic acid?
(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 333.25 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 154846623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).