tert-butyl (2S)-5-[(Z)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate

C17H27NO5 — CID 135470386

IUPACtert-butyl (2S)-5-[(Z)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESC/C(O)=C(/C(=O)OC(C)(C)C)C1=N[C@H](C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H27NO5/c1-10(19)13(15(21)23-17(5,6)7)11-8-9-12(18-11)14(20)22-16(2,3)4/h12,19H,8-9H2,1-7H3/b13-10-/t12-/m0/s1
InChIKeyJBZNIPNIFJGRTL-IXJPEXDMSA-N
MW325.41 g/mol
LogP3.11
Rot. Bonds3

About tert-butyl (2S)-5-[(Z)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate

tert-butyl (2S)-5-[(Z)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate (PubChem CID 135470386) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is tert-butyl (2S)-5-[(Z)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-5-[(Z)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate
PubChem CID135470386
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Nametert-butyl (2S)-5-[(Z)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESC/C(O)=C(/C(=O)OC(C)(C)C)C1=N[C@H](C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H27NO5/c1-10(19)13(15(21)23-17(5,6)7)11-8-9-12(18-11)14(20)22-16(2,3)4/h12,19H,8-9H2,1-7H3/b13-10-/t12-/m0/s1
InChIKeyJBZNIPNIFJGRTL-IXJPEXDMSA-N
XLogP3.11
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-5-[(Z)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (2S)-5-[(Z)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate (CID 135470386) is tert-butyl (2S)-5-[(Z)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-5-[(Z)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-5-[(Z)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate is C/C(O)=C(/C(=O)OC(C)(C)C)C1=N[C@H](C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl (2S)-5-[(Z)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate?
The InChIKey is JBZNIPNIFJGRTL-IXJPEXDMSA-N. The full InChI is InChI=1S/C17H27NO5/c1-10(19)13(15(21)23-17(5,6)7)11-8-9-12(18-11)14(20)22-16(2,3)4/h12,19H,8-9H2,1-7H3/b13-10-/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-5-[(Z)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate?
tert-butyl (2S)-5-[(Z)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-5-[(Z)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]-1-oxobut-2-en-2-yl]-3,4-dihydro-2H-pyrrole-2-carboxylate is sourced from PubChem (CID 135470386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).