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

C17H21F2NO4 — CID 2762023

IUPAC(2S,4R)-4-[(3,4-difluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](Cc2ccc(F)c(F)c2)C[C@H]1C(=O)O
InChIInChI=1S/C17H21F2NO4/c1-17(2,3)24-16(23)20-9-11(8-14(20)15(21)22)6-10-4-5-12(18)13(19)7-10/h4-5,7,11,14H,6,8-9H2,1-3H3,(H,21,22)/t11-,14+/m1/s1
InChIKeyXWPPSCLTPIAQRJ-RISCZKNCSA-N
MW341.35 g/mol
LogP3.22
Rot. Bonds3

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

(2S,4R)-4-[(3,4-difluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 2762023) has the molecular formula C17H21F2NO4 and a molecular weight of 341.35 g/mol. Its IUPAC name is (2S,4R)-4-[(3,4-difluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[(3,4-difluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID2762023
Molecular FormulaC17H21F2NO4
Molecular Weight341.35 g/mol
Exact Mass341.14
IUPAC Name(2S,4R)-4-[(3,4-difluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](Cc2ccc(F)c(F)c2)C[C@H]1C(=O)O
InChIInChI=1S/C17H21F2NO4/c1-17(2,3)24-16(23)20-9-11(8-14(20)15(21)22)6-10-4-5-12(18)13(19)7-10/h4-5,7,11,14H,6,8-9H2,1-3H3,(H,21,22)/t11-,14+/m1/s1
InChIKeyXWPPSCLTPIAQRJ-RISCZKNCSA-N
XLogP3.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(3,4-difluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[(3,4-difluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 2762023) is (2S,4R)-4-[(3,4-difluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[(3,4-difluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[(3,4-difluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](Cc2ccc(F)c(F)c2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-4-[(3,4-difluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XWPPSCLTPIAQRJ-RISCZKNCSA-N. The full InChI is InChI=1S/C17H21F2NO4/c1-17(2,3)24-16(23)20-9-11(8-14(20)15(21)22)6-10-4-5-12(18)13(19)7-10/h4-5,7,11,14H,6,8-9H2,1-3H3,(H,21,22)/t11-,14+/m1/s1.
What are the key properties of (2S,4R)-4-[(3,4-difluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-[(3,4-difluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 341.35 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(3,4-difluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 2762023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).