tert-butyl (2S)-2-benzyl-3-hydroxy-5-oxo-4-propanoyl-2H-pyrrole-1-carboxylate

C19H23NO5 — CID 155538449

IUPACtert-butyl (2S)-2-benzyl-3-hydroxy-5-oxo-4-propanoyl-2H-pyrrole-1-carboxylate
SMILESCCC(=O)C1=C(O)[C@H](Cc2ccccc2)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C19H23NO5/c1-5-14(21)15-16(22)13(11-12-9-7-6-8-10-12)20(17(15)23)18(24)25-19(2,3)4/h6-10,13,22H,5,11H2,1-4H3/t13-/m0/s1
InChIKeyALPNZLSYBVNHOD-ZDUSSCGKSA-N
MW345.40 g/mol
LogP3.17
Rot. Bonds4

About tert-butyl (2S)-2-benzyl-3-hydroxy-5-oxo-4-propanoyl-2H-pyrrole-1-carboxylate

tert-butyl (2S)-2-benzyl-3-hydroxy-5-oxo-4-propanoyl-2H-pyrrole-1-carboxylate (PubChem CID 155538449) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is tert-butyl (2S)-2-benzyl-3-hydroxy-5-oxo-4-propanoyl-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-benzyl-3-hydroxy-5-oxo-4-propanoyl-2H-pyrrole-1-carboxylate
PubChem CID155538449
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Nametert-butyl (2S)-2-benzyl-3-hydroxy-5-oxo-4-propanoyl-2H-pyrrole-1-carboxylate
SMILESCCC(=O)C1=C(O)[C@H](Cc2ccccc2)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C19H23NO5/c1-5-14(21)15-16(22)13(11-12-9-7-6-8-10-12)20(17(15)23)18(24)25-19(2,3)4/h6-10,13,22H,5,11H2,1-4H3/t13-/m0/s1
InChIKeyALPNZLSYBVNHOD-ZDUSSCGKSA-N
XLogP3.17
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-benzyl-3-hydroxy-5-oxo-4-propanoyl-2H-pyrrole-1-carboxylate 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

1-O-tert-butyl 4-O-ethyl (2S)-3-hydroxy-5-oxo-2-[(4-phenylmethoxyphenyl)methyl]-2H-pyrrole-1,4-dicarboxylate
CID 54735971
tert-butyl 1-benzyl-6-bromo-3-oxo-1H-isoindole-2-carboxylate
CID 131964031
tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate
CID 95898027
tert-butyl (4S,5S)-4-benzyl-5-(hydroxymethyl)-2-oxo-1,3-oxazolidine-3-carboxylate
CID 139809811
tert-butyl (2S,5R)-2-benzyl-5-ethyl-3-oxopyrrolidine-1-carboxylate
CID 59614349
tert-butyl 5-benzyl-3-(2-ethoxy-1-fluoro-2-oxoethyl)-2,4-dioxoimidazolidine-1-carboxylate
CID 102237352
tert-butyl (3S,5R)-5-benzyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 71573510
tert-butyl (4S,5S)-4-benzyl-5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2-oxo-1,3-oxazolidine-3-carboxylate
CID 10949461
tert-butyl 2-benzyl-5-butan-2-yl-3-oxomorpholine-4-carboxylate
CID 67716572
tert-butyl (3S)-3-benzyl-2-oxo-5-prop-2-enyl-3H-1,4-oxazine-4-carboxylate
CID 57293423
tert-butyl (2S)-2-benzyl-3-(naphthalen-1-ylmethoxy)-5-oxo-2H-pyrrole-1-carboxylate
CID 137492019
1-O-tert-butyl 2-O-ethyl (2S,4S)-4-benzyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 10948010

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-benzyl-3-hydroxy-5-oxo-4-propanoyl-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-benzyl-3-hydroxy-5-oxo-4-propanoyl-2H-pyrrole-1-carboxylate (CID 155538449) is tert-butyl (2S)-2-benzyl-3-hydroxy-5-oxo-4-propanoyl-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-benzyl-3-hydroxy-5-oxo-4-propanoyl-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-benzyl-3-hydroxy-5-oxo-4-propanoyl-2H-pyrrole-1-carboxylate is CCC(=O)C1=C(O)[C@H](Cc2ccccc2)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl (2S)-2-benzyl-3-hydroxy-5-oxo-4-propanoyl-2H-pyrrole-1-carboxylate?
The InChIKey is ALPNZLSYBVNHOD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23NO5/c1-5-14(21)15-16(22)13(11-12-9-7-6-8-10-12)20(17(15)23)18(24)25-19(2,3)4/h6-10,13,22H,5,11H2,1-4H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-benzyl-3-hydroxy-5-oxo-4-propanoyl-2H-pyrrole-1-carboxylate?
tert-butyl (2S)-2-benzyl-3-hydroxy-5-oxo-4-propanoyl-2H-pyrrole-1-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-benzyl-3-hydroxy-5-oxo-4-propanoyl-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 155538449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).