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

C15H17NO4 — CID 5459716

IUPAC(2R,5R)-2-benzyl-1-methoxycarbonyl-5-methyl-2H-pyrrole-5-carboxylic acid
SMILESCOC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)O
InChIInChI=1S/C15H17NO4/c1-15(13(17)18)9-8-12(16(15)14(19)20-2)10-11-6-4-3-5-7-11/h3-9,12H,10H2,1-2H3,(H,17,18)/t12-,15+/m0/s1
InChIKeyWVPXXBMKFDOHNJ-SWLSCSKDSA-N
MW275.30 g/mol
LogP2.08
Rot. Bonds3

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

(2R,5R)-2-benzyl-1-methoxycarbonyl-5-methyl-2H-pyrrole-5-carboxylic acid (PubChem CID 5459716) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is (2R,5R)-2-benzyl-1-methoxycarbonyl-5-methyl-2H-pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name(2R,5R)-2-benzyl-1-methoxycarbonyl-5-methyl-2H-pyrrole-5-carboxylic acid
PubChem CID5459716
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name(2R,5R)-2-benzyl-1-methoxycarbonyl-5-methyl-2H-pyrrole-5-carboxylic acid
SMILESCOC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)O
InChIInChI=1S/C15H17NO4/c1-15(13(17)18)9-8-12(16(15)14(19)20-2)10-11-6-4-3-5-7-11/h3-9,12H,10H2,1-2H3,(H,17,18)/t12-,15+/m0/s1
InChIKeyWVPXXBMKFDOHNJ-SWLSCSKDSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl (2R,5R)-5-benzyl-2-methyl-2H-pyrrole-1,5-dicarboxylate
CID 5459719
(2R,5R)-1-acetyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylic acid
CID 5459721
methyl (2R,5R)-1-acetyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylate
CID 5459717
Benzyl-N-methyl-L-alanine
CID 825998
(2R,5R)-5-benzyl-1-methoxycarbonyl-2-methyl-2H-pyrrole-5-carboxylic acid
CID 5459742
methyl (2R,5R)-2-benzyl-5-[(2-methoxy-2-oxoethyl)carbamoyl]-5-methyl-2H-pyrrole-1-carboxylate
CID 5459743
Glycine, N-acetyl-N-(2-phenylethyl)-
CID 23279224
2-{[(Tert-butoxy)carbonyl](2-phenylethyl)amino}acetic acid
CID 10588743
Leccinine A
CID 54590635
(R)-Ethyl 2-(N-(1-phenylethyl)formamido)acetate
CID 12408729
Ethyl N-formyl-N-(1-phenylethyl)glycinate
CID 297425
2-(Benzyl(tert-butoxycarbonyl)amino)acetic acid
CID 10515816

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-benzyl-1-methoxycarbonyl-5-methyl-2H-pyrrole-5-carboxylic acid?
The IUPAC name of (2R,5R)-2-benzyl-1-methoxycarbonyl-5-methyl-2H-pyrrole-5-carboxylic acid (CID 5459716) is (2R,5R)-2-benzyl-1-methoxycarbonyl-5-methyl-2H-pyrrole-5-carboxylic acid.
What is the SMILES notation for (2R,5R)-2-benzyl-1-methoxycarbonyl-5-methyl-2H-pyrrole-5-carboxylic acid?
The canonical SMILES for (2R,5R)-2-benzyl-1-methoxycarbonyl-5-methyl-2H-pyrrole-5-carboxylic acid is COC(=O)N1[C@H](Cc2ccccc2)C=C[C@]1(C)C(=O)O.
What is the InChIKey of (2R,5R)-2-benzyl-1-methoxycarbonyl-5-methyl-2H-pyrrole-5-carboxylic acid?
The InChIKey is WVPXXBMKFDOHNJ-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H17NO4/c1-15(13(17)18)9-8-12(16(15)14(19)20-2)10-11-6-4-3-5-7-11/h3-9,12H,10H2,1-2H3,(H,17,18)/t12-,15+/m0/s1.
What are the key properties of (2R,5R)-2-benzyl-1-methoxycarbonyl-5-methyl-2H-pyrrole-5-carboxylic acid?
(2R,5R)-2-benzyl-1-methoxycarbonyl-5-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)-2-benzyl-1-methoxycarbonyl-5-methyl-2H-pyrrole-5-carboxylic acid is sourced from PubChem (CID 5459716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).