tert-butyl (3E)-3-[[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methylidene]-2-oxopyrrolidine-1-carboxylate

C20H26ClN3O5 — CID 177188718

IUPACtert-butyl (3E)-3-[[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methylidene]-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1nc(Cl)ccc1/C=C1\CCN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C20H26ClN3O5/c1-19(2,3)28-17(26)23-15-12(7-8-14(21)22-15)11-13-9-10-24(16(13)25)18(27)29-20(4,5)6/h7-8,11H,9-10H2,1-6H3,(H,22,23,26)/b13-11+
InChIKeyGEQNZEOVJRNOAM-ACCUITESSA-N
MW423.90 g/mol
LogP4.63
Rot. Bonds2

About tert-butyl (3E)-3-[[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methylidene]-2-oxopyrrolidine-1-carboxylate

tert-butyl (3E)-3-[[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methylidene]-2-oxopyrrolidine-1-carboxylate (PubChem CID 177188718) has the molecular formula C20H26ClN3O5 and a molecular weight of 423.90 g/mol. Its IUPAC name is tert-butyl (3E)-3-[[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methylidene]-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3E)-3-[[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methylidene]-2-oxopyrrolidine-1-carboxylate
PubChem CID177188718
Molecular FormulaC20H26ClN3O5
Molecular Weight423.90 g/mol
Exact Mass423.16
IUPAC Nametert-butyl (3E)-3-[[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methylidene]-2-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1nc(Cl)ccc1/C=C1\CCN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C20H26ClN3O5/c1-19(2,3)28-17(26)23-15-12(7-8-14(21)22-15)11-13-9-10-24(16(13)25)18(27)29-20(4,5)6/h7-8,11H,9-10H2,1-6H3,(H,22,23,26)/b13-11+
InChIKeyGEQNZEOVJRNOAM-ACCUITESSA-N
XLogP4.63
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 7-chloro-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl N-(6-chloro-2-pyridinyl)carbamate
CID 159922696
tert-butyl 2-chloro-4-methyl-5-oxo-7,8-dihydro-1,6-naphthyridine-6-carboxylate
CID 86690274
tert-butyl (3E)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-2-oxopyrrolidine-1-carboxylate
CID 164561979
tert-butyl 5-[(4-chlorophenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate
CID 169202754
tert-butyl 5-chloropyrrolo[3,2-b]pyridine-1-carboxylate
CID 86689827
tert-butyl (3Z)-2-oxo-3-[(1-tritylimidazol-4-yl)methylidene]piperidine-1-carboxylate
CID 20872897
tert-butyl N-(6-chloro-2-iodo-3-pyridinyl)carbamate
CID 90341107
tert-butyl (3E)-3-[(5Z)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperidin-3-ylidene]pentylidene]-2-oxopiperidine-1-carboxylate
CID 10389621
tert-butyl 2-(2-chloropyrimidin-4-yl)-4-oxo-6,7-dihydro-1H-pyrrolo[3,2-c]pyridine-5-carboxylate
CID 66523378
ditert-butyl (15S)-5-chloro-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate
CID 153469271
tert-butyl 4-oxo-6,7-dihydro-2H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 12967141
tert-butyl (2R)-7-chloro-2-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 146423078

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3E)-3-[[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methylidene]-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3E)-3-[[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methylidene]-2-oxopyrrolidine-1-carboxylate (CID 177188718) is tert-butyl (3E)-3-[[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methylidene]-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3E)-3-[[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methylidene]-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3E)-3-[[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methylidene]-2-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)Nc1nc(Cl)ccc1/C=C1\CCN(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl (3E)-3-[[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methylidene]-2-oxopyrrolidine-1-carboxylate?
The InChIKey is GEQNZEOVJRNOAM-ACCUITESSA-N. The full InChI is InChI=1S/C20H26ClN3O5/c1-19(2,3)28-17(26)23-15-12(7-8-14(21)22-15)11-13-9-10-24(16(13)25)18(27)29-20(4,5)6/h7-8,11H,9-10H2,1-6H3,(H,22,23,26)/b13-11+.
What are the key properties of tert-butyl (3E)-3-[[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methylidene]-2-oxopyrrolidine-1-carboxylate?
tert-butyl (3E)-3-[[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methylidene]-2-oxopyrrolidine-1-carboxylate has a molecular weight of 423.90 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3E)-3-[[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methylidene]-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 177188718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).