benzyl (2S,4S)-2-(5-tert-butyl-1,3-oxazol-2-yl)-4-diazenylpyrrolidine-1-carboxylate

C19H24N4O3 — CID 163465659

IUPACbenzyl (2S,4S)-2-(5-tert-butyl-1,3-oxazol-2-yl)-4-diazenylpyrrolidine-1-carboxylate
SMILES[H]/N=N/[C@H]1C[C@@H](c2ncc(C(C)(C)C)o2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C19H24N4O3/c1-19(2,3)16-10-21-17(26-16)15-9-14(22-20)11-23(15)18(24)25-12-13-7-5-4-6-8-13/h4-8,10,14-15,20H,9,11-12H2,1-3H3/b22-20+/t14-,15-/m0/s1
InChIKeyBSJIWKPBNYGMQB-RWKIHEHNSA-N
MW356.43 g/mol
LogP4.46
Rot. Bonds4

About benzyl (2S,4S)-2-(5-tert-butyl-1,3-oxazol-2-yl)-4-diazenylpyrrolidine-1-carboxylate

benzyl (2S,4S)-2-(5-tert-butyl-1,3-oxazol-2-yl)-4-diazenylpyrrolidine-1-carboxylate (PubChem CID 163465659) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is benzyl (2S,4S)-2-(5-tert-butyl-1,3-oxazol-2-yl)-4-diazenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-2-(5-tert-butyl-1,3-oxazol-2-yl)-4-diazenylpyrrolidine-1-carboxylate
PubChem CID163465659
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Namebenzyl (2S,4S)-2-(5-tert-butyl-1,3-oxazol-2-yl)-4-diazenylpyrrolidine-1-carboxylate
SMILES[H]/N=N/[C@H]1C[C@@H](c2ncc(C(C)(C)C)o2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C19H24N4O3/c1-19(2,3)16-10-21-17(26-16)15-9-14(22-20)11-23(15)18(24)25-12-13-7-5-4-6-8-13/h4-8,10,14-15,20H,9,11-12H2,1-3H3/b22-20+/t14-,15-/m0/s1
InChIKeyBSJIWKPBNYGMQB-RWKIHEHNSA-N
XLogP4.46
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 129126731
benzyl (2S)-4-methoxy-2-(1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 71241700
benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-2-(1H-pyrrol-2-yl)pyrrolidine-1-carboxylate
CID 141374055
benzyl (2S)-2-(5-methyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 59548510
benzyl (2S,4R)-2-acetyl-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
CID 70896396
benzyl 2-tert-butylpiperazine-1-carboxylate
CID 158296243
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1,3-oxazole-4-carboxylate
CID 154791356
benzyl (2S,4R)-2-(aminomethyl)-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
CID 68862962
1-O-benzyl 2-O,4-O-ditert-butyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate
CID 172621004
(3R,5S)-5-phenyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 102278836
benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate
CID 176637455
(2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylate
CID 6950950

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-2-(5-tert-butyl-1,3-oxazol-2-yl)-4-diazenylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4S)-2-(5-tert-butyl-1,3-oxazol-2-yl)-4-diazenylpyrrolidine-1-carboxylate (CID 163465659) is benzyl (2S,4S)-2-(5-tert-butyl-1,3-oxazol-2-yl)-4-diazenylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-2-(5-tert-butyl-1,3-oxazol-2-yl)-4-diazenylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4S)-2-(5-tert-butyl-1,3-oxazol-2-yl)-4-diazenylpyrrolidine-1-carboxylate is [H]/N=N/[C@H]1C[C@@H](c2ncc(C(C)(C)C)o2)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (2S,4S)-2-(5-tert-butyl-1,3-oxazol-2-yl)-4-diazenylpyrrolidine-1-carboxylate?
The InChIKey is BSJIWKPBNYGMQB-RWKIHEHNSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-19(2,3)16-10-21-17(26-16)15-9-14(22-20)11-23(15)18(24)25-12-13-7-5-4-6-8-13/h4-8,10,14-15,20H,9,11-12H2,1-3H3/b22-20+/t14-,15-/m0/s1.
What are the key properties of benzyl (2S,4S)-2-(5-tert-butyl-1,3-oxazol-2-yl)-4-diazenylpyrrolidine-1-carboxylate?
benzyl (2S,4S)-2-(5-tert-butyl-1,3-oxazol-2-yl)-4-diazenylpyrrolidine-1-carboxylate has a molecular weight of 356.43 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-2-(5-tert-butyl-1,3-oxazol-2-yl)-4-diazenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 163465659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).