tert-butyl (2S)-2-(diazenylcarbamoyl)-4-methylidenepyrrolidine-1-carboxylate

C11H18N4O3 — CID 136621600

IUPACtert-butyl (2S)-2-(diazenylcarbamoyl)-4-methylidenepyrrolidine-1-carboxylate
SMILES[H]/N=N/NC(=O)[C@@H]1CC(=C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H18N4O3/c1-7-5-8(9(16)13-14-12)15(6-7)10(17)18-11(2,3)4/h8H,1,5-6H2,2-4H3,(H2,12,13,16)/t8-/m0/s1
InChIKeyGGFPIGOKTACIAY-QMMMGPOBSA-N
MW254.29 g/mol
LogP1.61
Rot. Bonds2

About tert-butyl (2S)-2-(diazenylcarbamoyl)-4-methylidenepyrrolidine-1-carboxylate

tert-butyl (2S)-2-(diazenylcarbamoyl)-4-methylidenepyrrolidine-1-carboxylate (PubChem CID 136621600) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is tert-butyl (2S)-2-(diazenylcarbamoyl)-4-methylidenepyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(diazenylcarbamoyl)-4-methylidenepyrrolidine-1-carboxylate
PubChem CID136621600
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Nametert-butyl (2S)-2-(diazenylcarbamoyl)-4-methylidenepyrrolidine-1-carboxylate
SMILES[H]/N=N/NC(=O)[C@@H]1CC(=C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H18N4O3/c1-7-5-8(9(16)13-14-12)15(6-7)10(17)18-11(2,3)4/h8H,1,5-6H2,2-4H3,(H2,12,13,16)/t8-/m0/s1
InChIKeyGGFPIGOKTACIAY-QMMMGPOBSA-N
XLogP1.61
TPSA94.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl 4-methylidenepyrrolidine-1,2-dicarboxylate
CID 18967904
tert-butyl (2S)-2-acetyl-4-methylidenepyrrolidine-1-carboxylate;ethane
CID 144773533
tert-butyl 2-carbamoyl-4-methylidenepyrrolidine-1-carboxylate
CID 66629943
(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 42553065
tert-butyl (2S)-2-(diazenylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 136621594
tert-butyl (2S)-2-(dihydroxymethyl)-4-methylidenepyrrolidine-1-carboxylate
CID 146518510
tert-butyl (2R)-2-(2-tert-butylsilyloxypropan-2-yl)-4-methylidenepyrrolidine-1-carboxylate
CID 154115849
tert-butyl 2-methyl-5-methylidenepiperidine-1-carboxylate
CID 152995833
1-O-tert-butyl 2-O-methyl 3-methylideneazetidine-1,2-dicarboxylate
CID 155973176
1-O-tert-butyl 2-O-ethyl 5-methylidenepiperidine-1,2-dicarboxylate
CID 172763853
tert-butyl (3S)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 18394404
tert-butyl (2R)-2-(3,5-dimethylphenyl)-4-methylidenepyrrolidine-1-carboxylate
CID 134940406

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(diazenylcarbamoyl)-4-methylidenepyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(diazenylcarbamoyl)-4-methylidenepyrrolidine-1-carboxylate (CID 136621600) is tert-butyl (2S)-2-(diazenylcarbamoyl)-4-methylidenepyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(diazenylcarbamoyl)-4-methylidenepyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(diazenylcarbamoyl)-4-methylidenepyrrolidine-1-carboxylate is [H]/N=N/NC(=O)[C@@H]1CC(=C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(diazenylcarbamoyl)-4-methylidenepyrrolidine-1-carboxylate?
The InChIKey is GGFPIGOKTACIAY-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-7-5-8(9(16)13-14-12)15(6-7)10(17)18-11(2,3)4/h8H,1,5-6H2,2-4H3,(H2,12,13,16)/t8-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(diazenylcarbamoyl)-4-methylidenepyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(diazenylcarbamoyl)-4-methylidenepyrrolidine-1-carboxylate has a molecular weight of 254.29 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(diazenylcarbamoyl)-4-methylidenepyrrolidine-1-carboxylate is sourced from PubChem (CID 136621600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).