tert-butyl (2S)-2-(aminooxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid

C48H70N8O13 — CID 159739735

About tert-butyl (2S)-2-(aminooxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid

tert-butyl (2S)-2-(aminooxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 159739735) has the molecular formula C48H70N8O13 and a molecular weight of 967.13 g/mol. Its IUPAC name is tert-butyl (2S)-2-(aminooxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-(aminooxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
• PubChem CID: 159739735
• Molecular Formula: C48H70N8O13
• Molecular Weight: 967.13 g/mol
• Exact Mass: 966.51
• IUPAC Name: tert-butyl (2S)-2-(aminooxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1CON.CC(C)(C)OC(=O)N1CCC[C@H]1CONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.O=C(O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
• InChI: InChI=1S/C24H34N4O6.C14H16N2O4.C10H20N2O3/c1-24(2,3)34-23(31)26-13-7-10-19(26)16-32-25-21(29)20-12-11-18-14-27(20)22(30)28(18)33-15-17-8-5-4-6-9-17;17-13(18)12-7-6-11-8-15(12)14(19)16(11)20-9-10-4-2-1-3-5-10;1-10(2,3)15-9(13)12-6-4-5-8(12)7-14-11/h4-6,8-9,18-20H,7,10-16H2,1-3H3,(H,25,29);1-5,11-12H,6-9H2,(H,17,18);8H,4-7,11H2,1-3H3/t18-,19+,20+;11-,12+;8-/m110/s1
• InChIKey: NCHKSLUGNBTJLL-WMLZTYRZSA-N
• XLogP: 5.58
• TPSA: 235.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.13
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(aminooxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid?

The IUPAC name of tert-butyl (2S)-2-(aminooxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid (CID 159739735) is tert-butyl (2S)-2-(aminooxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid.

What is the SMILES notation for tert-butyl (2S)-2-(aminooxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid?

The canonical SMILES for tert-butyl (2S)-2-(aminooxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@H]1CON.CC(C)(C)OC(=O)N1CCC[C@H]1CONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.O=C(O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.

What is the InChIKey of tert-butyl (2S)-2-(aminooxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid?

The InChIKey is NCHKSLUGNBTJLL-WMLZTYRZSA-N. The full InChI is InChI=1S/C24H34N4O6.C14H16N2O4.C10H20N2O3/c1-24(2,3)34-23(31)26-13-7-10-19(26)16-32-25-21(29)20-12-11-18-14-27(20)22(30)28(18)33-15-17-8-5-4-6-9-17;17-13(18)12-7-6-11-8-15(12)14(19)16(11)20-9-10-4-2-1-3-5-10;1-10(2,3)15-9(13)12-6-4-5-8(12)7-14-11/h4-6,8-9,18-20H,7,10-16H2,1-3H3,(H,25,29);1-5,11-12H,6-9H2,(H,17,18);8H,4-7,11H2,1-3H3/t18-,19+,20+;11-,12+;8-/m110/s1.

What are the key properties of tert-butyl (2S)-2-(aminooxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid?

tert-butyl (2S)-2-(aminooxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 967.13 g/mol, XLogP of 5.58, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-(aminooxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 159739735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).