tert-butyl (2S)-2-[3-oxo-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1H-isoindol-2-yl]butanoate

C23H25N3O4 — CID 177094759

IUPACtert-butyl (2S)-2-[3-oxo-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1H-isoindol-2-yl]butanoate
SMILESCC[C@@H](C(=O)OC(C)(C)C)N1Cc2ccc(-c3ccc4[nH]c(=O)[nH]c4c3)cc2C1=O
InChIInChI=1S/C23H25N3O4/c1-5-19(21(28)30-23(2,3)4)26-12-15-7-6-13(10-16(15)20(26)27)14-8-9-17-18(11-14)25-22(29)24-17/h6-11,19H,5,12H2,1-4H3,(H2,24,25,29)/t19-/m0/s1
InChIKeyPEIAQODTZPOWLV-IBGZPJMESA-N
MW407.47 g/mol
LogP3.60
Rot. Bonds4

About tert-butyl (2S)-2-[3-oxo-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1H-isoindol-2-yl]butanoate

tert-butyl (2S)-2-[3-oxo-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1H-isoindol-2-yl]butanoate (PubChem CID 177094759) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is tert-butyl (2S)-2-[3-oxo-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1H-isoindol-2-yl]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[3-oxo-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1H-isoindol-2-yl]butanoate
PubChem CID177094759
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Nametert-butyl (2S)-2-[3-oxo-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1H-isoindol-2-yl]butanoate
SMILESCC[C@@H](C(=O)OC(C)(C)C)N1Cc2ccc(-c3ccc4[nH]c(=O)[nH]c4c3)cc2C1=O
InChIInChI=1S/C23H25N3O4/c1-5-19(21(28)30-23(2,3)4)26-12-15-7-6-13(10-16(15)20(26)27)14-8-9-17-18(11-14)25-22(29)24-17/h6-11,19H,5,12H2,1-4H3,(H2,24,25,29)/t19-/m0/s1
InChIKeyPEIAQODTZPOWLV-IBGZPJMESA-N
XLogP3.60
TPSA95.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[3-oxo-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1H-isoindol-2-yl]butanoate?
The IUPAC name of tert-butyl (2S)-2-[3-oxo-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1H-isoindol-2-yl]butanoate (CID 177094759) is tert-butyl (2S)-2-[3-oxo-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1H-isoindol-2-yl]butanoate.
What is the SMILES notation for tert-butyl (2S)-2-[3-oxo-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1H-isoindol-2-yl]butanoate?
The canonical SMILES for tert-butyl (2S)-2-[3-oxo-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1H-isoindol-2-yl]butanoate is CC[C@@H](C(=O)OC(C)(C)C)N1Cc2ccc(-c3ccc4[nH]c(=O)[nH]c4c3)cc2C1=O.
What is the InChIKey of tert-butyl (2S)-2-[3-oxo-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1H-isoindol-2-yl]butanoate?
The InChIKey is PEIAQODTZPOWLV-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25N3O4/c1-5-19(21(28)30-23(2,3)4)26-12-15-7-6-13(10-16(15)20(26)27)14-8-9-17-18(11-14)25-22(29)24-17/h6-11,19H,5,12H2,1-4H3,(H2,24,25,29)/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[3-oxo-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1H-isoindol-2-yl]butanoate?
tert-butyl (2S)-2-[3-oxo-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1H-isoindol-2-yl]butanoate has a molecular weight of 407.47 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[3-oxo-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1H-isoindol-2-yl]butanoate is sourced from PubChem (CID 177094759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).