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

C17H21ClFNO4 — CID 67010680

IUPAC(2S,4R)-4-[(2-chloro-4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](Cc2ccc(F)cc2Cl)C[C@H]1C(=O)O
InChIInChI=1S/C17H21ClFNO4/c1-17(2,3)24-16(23)20-9-10(7-14(20)15(21)22)6-11-4-5-12(19)8-13(11)18/h4-5,8,10,14H,6-7,9H2,1-3H3,(H,21,22)/t10-,14+/m1/s1
InChIKeyGPKNHDBFTKOBKL-YGRLFVJLSA-N
MW357.81 g/mol
LogP3.73
Rot. Bonds3

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

(2S,4R)-4-[(2-chloro-4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 67010680) has the molecular formula C17H21ClFNO4 and a molecular weight of 357.81 g/mol. Its IUPAC name is (2S,4R)-4-[(2-chloro-4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[(2-chloro-4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID67010680
Molecular FormulaC17H21ClFNO4
Molecular Weight357.81 g/mol
Exact Mass357.11
IUPAC Name(2S,4R)-4-[(2-chloro-4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](Cc2ccc(F)cc2Cl)C[C@H]1C(=O)O
InChIInChI=1S/C17H21ClFNO4/c1-17(2,3)24-16(23)20-9-10(7-14(20)15(21)22)6-11-4-5-12(19)8-13(11)18/h4-5,8,10,14H,6-7,9H2,1-3H3,(H,21,22)/t10-,14+/m1/s1
InChIKeyGPKNHDBFTKOBKL-YGRLFVJLSA-N
XLogP3.73
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.81
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,1-Dimethylethyl) 4-phenyl-1,2-pyrrolidinedicarboxylate
CID 4712506
Boc-(R)-alpha-(4-fluorobenzyl)-Pro-OH
CID 2761832
1-[(Tert-butoxy)carbonyl]-3-phenylpyrrolidine-2-carboxylic acid
CID 4712514
2-Benzyl-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid
CID 5056297
Boc-(S)-alpha-benzyl-Pro-OH
CID 6950294
Boc-(S)-alpha-(4-fluorobenzyl)-Pro-OH
CID 6950511
1-(1,1-Dimethylethyl) (2S,4S)-4-(phenylmethyl)-1,2-pyrrolidinedicarboxylate
CID 11012191
rac-(2R,4S)-1-[(tert-butoxy)carbonyl]-4-phenylpyrrolidine-2-carboxylic acid
CID 45024438
(2S,4R)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
CID 16218762
(2S,5R)-5-(2-chlorophenyl)-1-(4-methylpentanoyl)pyrrolidine-2-carboxylic acid
CID 67257944
Boc-(R)-alpha-(2-fluoro-benzyl)-proline
CID 2761826
1-(1,1-Dimethylethyl) (2S,4S)-4-phenyl-1,2-pyrrolidinedicarboxylate
CID 2755978

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(2-chloro-4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[(2-chloro-4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 67010680) is (2S,4R)-4-[(2-chloro-4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[(2-chloro-4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[(2-chloro-4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](Cc2ccc(F)cc2Cl)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-4-[(2-chloro-4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GPKNHDBFTKOBKL-YGRLFVJLSA-N. The full InChI is InChI=1S/C17H21ClFNO4/c1-17(2,3)24-16(23)20-9-10(7-14(20)15(21)22)6-11-4-5-12(19)8-13(11)18/h4-5,8,10,14H,6-7,9H2,1-3H3,(H,21,22)/t10-,14+/m1/s1.
What are the key properties of (2S,4R)-4-[(2-chloro-4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-[(2-chloro-4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 357.81 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(2-chloro-4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67010680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).