(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2,3,4-trifluorophenyl)pyrrolidine-2-carboxylic acid

C16H18F3NO4 — CID 151260950

IUPAC(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2,3,4-trifluorophenyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@@H](C(=O)O)CC[C@H]1c1ccc(F)c(F)c1F
InChIInChI=1S/C16H18F3NO4/c1-16(2,3)24-15(23)20-10(6-7-11(20)14(21)22)8-4-5-9(17)13(19)12(8)18/h4-5,10-11H,6-7H2,1-3H3,(H,21,22)/t10-,11+/m0/s1
InChIKeyNUIFQMLMKBKRSJ-WDEREUQCSA-N
MW345.32 g/mol
LogP3.63
Rot. Bonds2

About (2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2,3,4-trifluorophenyl)pyrrolidine-2-carboxylic acid

(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2,3,4-trifluorophenyl)pyrrolidine-2-carboxylic acid (PubChem CID 151260950) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is (2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2,3,4-trifluorophenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2,3,4-trifluorophenyl)pyrrolidine-2-carboxylic acid
PubChem CID151260950
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Name(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2,3,4-trifluorophenyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@@H](C(=O)O)CC[C@H]1c1ccc(F)c(F)c1F
InChIInChI=1S/C16H18F3NO4/c1-16(2,3)24-15(23)20-10(6-7-11(20)14(21)22)8-4-5-9(17)13(19)12(8)18/h4-5,10-11H,6-7H2,1-3H3,(H,21,22)/t10-,11+/m0/s1
InChIKeyNUIFQMLMKBKRSJ-WDEREUQCSA-N
XLogP3.63
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2,3,4-trifluorophenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2,3,4-trifluorophenyl)pyrrolidine-2-carboxylic acid (CID 151260950) is (2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2,3,4-trifluorophenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2,3,4-trifluorophenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2,3,4-trifluorophenyl)pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1[C@@H](C(=O)O)CC[C@H]1c1ccc(F)c(F)c1F.
What is the InChIKey of (2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2,3,4-trifluorophenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is NUIFQMLMKBKRSJ-WDEREUQCSA-N. The full InChI is InChI=1S/C16H18F3NO4/c1-16(2,3)24-15(23)20-10(6-7-11(20)14(21)22)8-4-5-9(17)13(19)12(8)18/h4-5,10-11H,6-7H2,1-3H3,(H,21,22)/t10-,11+/m0/s1.
What are the key properties of (2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2,3,4-trifluorophenyl)pyrrolidine-2-carboxylic acid?
(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2,3,4-trifluorophenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 345.32 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2,3,4-trifluorophenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 151260950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).