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

C17H21Cl2NO4 — CID 2762017

IUPAC(2S,4R)-4-[(2,4-dichlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](Cc2ccc(Cl)cc2Cl)C[C@H]1C(=O)O
InChIInChI=1S/C17H21Cl2NO4/c1-17(2,3)24-16(23)20-9-10(7-14(20)15(21)22)6-11-4-5-12(18)8-13(11)19/h4-5,8,10,14H,6-7,9H2,1-3H3,(H,21,22)/t10-,14+/m1/s1
InChIKeyOSYGWQSBSONFKO-YGRLFVJLSA-N
MW374.26 g/mol
LogP4.25
Rot. Bonds3

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

(2S,4R)-4-[(2,4-dichlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 2762017) has the molecular formula C17H21Cl2NO4 and a molecular weight of 374.26 g/mol. Its IUPAC name is (2S,4R)-4-[(2,4-dichlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[(2,4-dichlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID2762017
Molecular FormulaC17H21Cl2NO4
Molecular Weight374.26 g/mol
Exact Mass373.08
IUPAC Name(2S,4R)-4-[(2,4-dichlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](Cc2ccc(Cl)cc2Cl)C[C@H]1C(=O)O
InChIInChI=1S/C17H21Cl2NO4/c1-17(2,3)24-16(23)20-9-10(7-14(20)15(21)22)6-11-4-5-12(18)8-13(11)19/h4-5,8,10,14H,6-7,9H2,1-3H3,(H,21,22)/t10-,14+/m1/s1
InChIKeyOSYGWQSBSONFKO-YGRLFVJLSA-N
XLogP4.25
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(2,4-dichlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[(2,4-dichlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 2762017) is (2S,4R)-4-[(2,4-dichlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[(2,4-dichlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[(2,4-dichlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](Cc2ccc(Cl)cc2Cl)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-4-[(2,4-dichlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OSYGWQSBSONFKO-YGRLFVJLSA-N. The full InChI is InChI=1S/C17H21Cl2NO4/c1-17(2,3)24-16(23)20-9-10(7-14(20)15(21)22)6-11-4-5-12(18)8-13(11)19/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-[(2,4-dichlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-[(2,4-dichlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 374.26 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(2,4-dichlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 2762017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).