(2R,5R)-5-benzyl-1-methoxycarbonyl-2-methyl-2H-pyrrole-5-carboxylic acid

C15H17NO4 — CID 5459742

IUPAC(2R,5R)-5-benzyl-1-methoxycarbonyl-2-methyl-2H-pyrrole-5-carboxylic acid
SMILESCOC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H17NO4/c1-11-8-9-15(13(17)18,16(11)14(19)20-2)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,17,18)/t11-,15+/m1/s1
InChIKeyZYTOHOSFQDRTGI-ABAIWWIYSA-N
MW275.30 g/mol
LogP2.08
Rot. Bonds3

About (2R,5R)-5-benzyl-1-methoxycarbonyl-2-methyl-2H-pyrrole-5-carboxylic acid

(2R,5R)-5-benzyl-1-methoxycarbonyl-2-methyl-2H-pyrrole-5-carboxylic acid (PubChem CID 5459742) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is (2R,5R)-5-benzyl-1-methoxycarbonyl-2-methyl-2H-pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name(2R,5R)-5-benzyl-1-methoxycarbonyl-2-methyl-2H-pyrrole-5-carboxylic acid
PubChem CID5459742
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name(2R,5R)-5-benzyl-1-methoxycarbonyl-2-methyl-2H-pyrrole-5-carboxylic acid
SMILESCOC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H17NO4/c1-11-8-9-15(13(17)18,16(11)14(19)20-2)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,17,18)/t11-,15+/m1/s1
InChIKeyZYTOHOSFQDRTGI-ABAIWWIYSA-N
XLogP2.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-benzyl-1-methoxycarbonyl-2-methyl-2H-pyrrole-5-carboxylic acid?
The IUPAC name of (2R,5R)-5-benzyl-1-methoxycarbonyl-2-methyl-2H-pyrrole-5-carboxylic acid (CID 5459742) is (2R,5R)-5-benzyl-1-methoxycarbonyl-2-methyl-2H-pyrrole-5-carboxylic acid.
What is the SMILES notation for (2R,5R)-5-benzyl-1-methoxycarbonyl-2-methyl-2H-pyrrole-5-carboxylic acid?
The canonical SMILES for (2R,5R)-5-benzyl-1-methoxycarbonyl-2-methyl-2H-pyrrole-5-carboxylic acid is COC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R,5R)-5-benzyl-1-methoxycarbonyl-2-methyl-2H-pyrrole-5-carboxylic acid?
The InChIKey is ZYTOHOSFQDRTGI-ABAIWWIYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-11-8-9-15(13(17)18,16(11)14(19)20-2)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,17,18)/t11-,15+/m1/s1.
What are the key properties of (2R,5R)-5-benzyl-1-methoxycarbonyl-2-methyl-2H-pyrrole-5-carboxylic acid?
(2R,5R)-5-benzyl-1-methoxycarbonyl-2-methyl-2H-pyrrole-5-carboxylic acid has a molecular weight of 275.30 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-benzyl-1-methoxycarbonyl-2-methyl-2H-pyrrole-5-carboxylic acid is sourced from PubChem (CID 5459742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).