(2S,4R)-2-benzyl-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid

C14H17NO5 — CID 67034148

IUPAC(2S,4R)-2-benzyl-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid
SMILESCOC(=O)[C@]1(Cc2ccccc2)C[C@@H](O)CN1C(=O)O
InChIInChI=1S/C14H17NO5/c1-20-12(17)14(7-10-5-3-2-4-6-10)8-11(16)9-15(14)13(18)19/h2-6,11,16H,7-9H2,1H3,(H,18,19)/t11-,14+/m1/s1
InChIKeyUUMIVTNWBXLZBO-RISCZKNCSA-N
MW279.29 g/mol
LogP0.89
Rot. Bonds3

About (2S,4R)-2-benzyl-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid

(2S,4R)-2-benzyl-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid (PubChem CID 67034148) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is (2S,4R)-2-benzyl-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-benzyl-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid
PubChem CID67034148
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name(2S,4R)-2-benzyl-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid
SMILESCOC(=O)[C@]1(Cc2ccccc2)C[C@@H](O)CN1C(=O)O
InChIInChI=1S/C14H17NO5/c1-20-12(17)14(7-10-5-3-2-4-6-10)8-11(16)9-15(14)13(18)19/h2-6,11,16H,7-9H2,1H3,(H,18,19)/t11-,14+/m1/s1
InChIKeyUUMIVTNWBXLZBO-RISCZKNCSA-N
XLogP0.89
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-benzyl-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-benzyl-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid (CID 67034148) is (2S,4R)-2-benzyl-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-benzyl-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-benzyl-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid is COC(=O)[C@]1(Cc2ccccc2)C[C@@H](O)CN1C(=O)O.
What is the InChIKey of (2S,4R)-2-benzyl-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid?
The InChIKey is UUMIVTNWBXLZBO-RISCZKNCSA-N. The full InChI is InChI=1S/C14H17NO5/c1-20-12(17)14(7-10-5-3-2-4-6-10)8-11(16)9-15(14)13(18)19/h2-6,11,16H,7-9H2,1H3,(H,18,19)/t11-,14+/m1/s1.
What are the key properties of (2S,4R)-2-benzyl-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid?
(2S,4R)-2-benzyl-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid has a molecular weight of 279.29 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-benzyl-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67034148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).