tert-butyl (2S)-2-(2-diazoacetyl)-2,5-dihydropyrrole-1-carboxylate

C11H15N3O3 — CID 86604952

IUPACtert-butyl (2S)-2-(2-diazoacetyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C[C@H]1C(=O)C=[N+]=[N-]
InChIInChI=1S/C11H15N3O3/c1-11(2,3)17-10(16)14-6-4-5-8(14)9(15)7-13-12/h4-5,7-8H,6H2,1-3H3/t8-/m0/s1
InChIKeyXIBZOADJZWWPOC-QMMMGPOBSA-N
MW237.26 g/mol
LogP1.03
Rot. Bonds2

About tert-butyl (2S)-2-(2-diazoacetyl)-2,5-dihydropyrrole-1-carboxylate

tert-butyl (2S)-2-(2-diazoacetyl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 86604952) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is tert-butyl (2S)-2-(2-diazoacetyl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(2-diazoacetyl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID86604952
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Nametert-butyl (2S)-2-(2-diazoacetyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C[C@H]1C(=O)C=[N+]=[N-]
InChIInChI=1S/C11H15N3O3/c1-11(2,3)17-10(16)14-6-4-5-8(14)9(15)7-13-12/h4-5,7-8H,6H2,1-3H3/t8-/m0/s1
InChIKeyXIBZOADJZWWPOC-QMMMGPOBSA-N
XLogP1.03
TPSA83.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-carbamoyl-2,5-dihydropyrrole-1-carboxylate
CID 77161971
tert-butyl 2-(pyrrolidine-1-carbonyl)-2,5-dihydropyrrole-1-carboxylate
CID 10683186
tert-butyl (2S)-2-(2-methylpropyl)-2,5-dihydropyrrole-1-carboxylate
CID 100958735
tert-butyl (4R)-2-(2-diazoacetyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylate
CID 150548708
tert-butyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydropyrrole-1-carboxylate
CID 11369225
tert-butyl 2-ethyl-3-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 102110282
tert-butyl 2-(2-diazoacetyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 91185416
tert-butyl 2-methyl-2,3,4,7-tetrahydroazepine-1-carboxylate
CID 118638593
1-O,2-O-ditert-butyl 3-O-methyl (3R)-3,6-dihydropyridazine-1,2,3-tricarboxylate
CID 178086792
tert-butyl 2-(2-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate
CID 130270938
tert-butyl (6S)-6-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162761492
tert-butyl 2,5-dihydropyrrole-1-carboxylate;ethane
CID 143412058

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(2-diazoacetyl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(2-diazoacetyl)-2,5-dihydropyrrole-1-carboxylate (CID 86604952) is tert-butyl (2S)-2-(2-diazoacetyl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(2-diazoacetyl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(2-diazoacetyl)-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC=C[C@H]1C(=O)C=[N+]=[N-].
What is the InChIKey of tert-butyl (2S)-2-(2-diazoacetyl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is XIBZOADJZWWPOC-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-11(2,3)17-10(16)14-6-4-5-8(14)9(15)7-13-12/h4-5,7-8H,6H2,1-3H3/t8-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(2-diazoacetyl)-2,5-dihydropyrrole-1-carboxylate?
tert-butyl (2S)-2-(2-diazoacetyl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 237.26 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(2-diazoacetyl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 86604952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).