tert-butyl (2S)-2-methyl-5-oxo-2-[(1R)-3-oxo-1-phenylbutyl]pyrrole-1-carboxylate

C20H25NO4 — CID 86278010

IUPACtert-butyl (2S)-2-methyl-5-oxo-2-[(1R)-3-oxo-1-phenylbutyl]pyrrole-1-carboxylate
SMILESCC(=O)C[C@H](c1ccccc1)[C@]1(C)C=CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H25NO4/c1-14(22)13-16(15-9-7-6-8-10-15)20(5)12-11-17(23)21(20)18(24)25-19(2,3)4/h6-12,16H,13H2,1-5H3/t16-,20+/m1/s1
InChIKeyCVODQVFFSKORST-UZLBHIALSA-N
MW343.42 g/mol
LogP3.84
Rot. Bonds4

About tert-butyl (2S)-2-methyl-5-oxo-2-[(1R)-3-oxo-1-phenylbutyl]pyrrole-1-carboxylate

tert-butyl (2S)-2-methyl-5-oxo-2-[(1R)-3-oxo-1-phenylbutyl]pyrrole-1-carboxylate (PubChem CID 86278010) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is tert-butyl (2S)-2-methyl-5-oxo-2-[(1R)-3-oxo-1-phenylbutyl]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-methyl-5-oxo-2-[(1R)-3-oxo-1-phenylbutyl]pyrrole-1-carboxylate
PubChem CID86278010
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Nametert-butyl (2S)-2-methyl-5-oxo-2-[(1R)-3-oxo-1-phenylbutyl]pyrrole-1-carboxylate
SMILESCC(=O)C[C@H](c1ccccc1)[C@]1(C)C=CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H25NO4/c1-14(22)13-16(15-9-7-6-8-10-15)20(5)12-11-17(23)21(20)18(24)25-19(2,3)4/h6-12,16H,13H2,1-5H3/t16-,20+/m1/s1
InChIKeyCVODQVFFSKORST-UZLBHIALSA-N
XLogP3.84
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-methyl-5-oxo-2-[(1R)-3-oxo-1-phenylbutyl]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-methyl-5-oxo-2-[(1R)-3-oxo-1-phenylbutyl]pyrrole-1-carboxylate (CID 86278010) is tert-butyl (2S)-2-methyl-5-oxo-2-[(1R)-3-oxo-1-phenylbutyl]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-methyl-5-oxo-2-[(1R)-3-oxo-1-phenylbutyl]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-methyl-5-oxo-2-[(1R)-3-oxo-1-phenylbutyl]pyrrole-1-carboxylate is CC(=O)C[C@H](c1ccccc1)[C@]1(C)C=CC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-methyl-5-oxo-2-[(1R)-3-oxo-1-phenylbutyl]pyrrole-1-carboxylate?
The InChIKey is CVODQVFFSKORST-UZLBHIALSA-N. The full InChI is InChI=1S/C20H25NO4/c1-14(22)13-16(15-9-7-6-8-10-15)20(5)12-11-17(23)21(20)18(24)25-19(2,3)4/h6-12,16H,13H2,1-5H3/t16-,20+/m1/s1.
What are the key properties of tert-butyl (2S)-2-methyl-5-oxo-2-[(1R)-3-oxo-1-phenylbutyl]pyrrole-1-carboxylate?
tert-butyl (2S)-2-methyl-5-oxo-2-[(1R)-3-oxo-1-phenylbutyl]pyrrole-1-carboxylate has a molecular weight of 343.42 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-methyl-5-oxo-2-[(1R)-3-oxo-1-phenylbutyl]pyrrole-1-carboxylate is sourced from PubChem (CID 86278010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).