ethyl (2S,4R)-4-butanoyloxy-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate

C17H21NO4 — CID 101023452

IUPACethyl (2S,4R)-4-butanoyloxy-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCCCC(=O)O[C@@H]1C[C@@H](C(=O)OCC)N=C1c1ccccc1
InChIInChI=1S/C17H21NO4/c1-3-8-15(19)22-14-11-13(17(20)21-4-2)18-16(14)12-9-6-5-7-10-12/h5-7,9-10,13-14H,3-4,8,11H2,1-2H3/t13-,14+/m0/s1
InChIKeyGNNVVCVOEYWMAK-UONOGXRCSA-N
MW303.36 g/mol
LogP2.52
Rot. Bonds6

About ethyl (2S,4R)-4-butanoyloxy-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate

ethyl (2S,4R)-4-butanoyloxy-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate (PubChem CID 101023452) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is ethyl (2S,4R)-4-butanoyloxy-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4R)-4-butanoyloxy-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
PubChem CID101023452
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Nameethyl (2S,4R)-4-butanoyloxy-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCCCC(=O)O[C@@H]1C[C@@H](C(=O)OCC)N=C1c1ccccc1
InChIInChI=1S/C17H21NO4/c1-3-8-15(19)22-14-11-13(17(20)21-4-2)18-16(14)12-9-6-5-7-10-12/h5-7,9-10,13-14H,3-4,8,11H2,1-2H3/t13-,14+/m0/s1
InChIKeyGNNVVCVOEYWMAK-UONOGXRCSA-N
XLogP2.52
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4R)-4-butanoyloxy-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
The IUPAC name of ethyl (2S,4R)-4-butanoyloxy-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate (CID 101023452) is ethyl (2S,4R)-4-butanoyloxy-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl (2S,4R)-4-butanoyloxy-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl (2S,4R)-4-butanoyloxy-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate is CCCC(=O)O[C@@H]1C[C@@H](C(=O)OCC)N=C1c1ccccc1.
What is the InChIKey of ethyl (2S,4R)-4-butanoyloxy-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
The InChIKey is GNNVVCVOEYWMAK-UONOGXRCSA-N. The full InChI is InChI=1S/C17H21NO4/c1-3-8-15(19)22-14-11-13(17(20)21-4-2)18-16(14)12-9-6-5-7-10-12/h5-7,9-10,13-14H,3-4,8,11H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of ethyl (2S,4R)-4-butanoyloxy-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
ethyl (2S,4R)-4-butanoyloxy-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4R)-4-butanoyloxy-5-phenyl-3,4-dihydro-2H-pyrrole-2-carboxylate is sourced from PubChem (CID 101023452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).