tert-butyl (3S)-3-aminooxypiperidine-1-carboxylate;tert-butyl (3S)-3-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypiperidine-1-carboxylate;methane;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid

C50H78N8O13 — CID 161387462

IUPACtert-butyl (3S)-3-aminooxypiperidine-1-carboxylate;tert-butyl (3S)-3-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypiperidine-1-carboxylate;methane;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESC.C.CC(C)(C)OC(=O)N1CCC[C@H](ON)C1.CC(C)(C)OC(=O)N1CCC[C@H](ONC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)C1.O=C(O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C24H34N4O6.C14H16N2O4.C10H20N2O3.2CH4/c1-24(2,3)33-23(31)26-13-7-10-19(15-26)34-25-21(29)20-12-11-18-14-27(20)22(30)28(18)32-16-17-8-5-4-6-9-17;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)14-9(13)12-6-4-5-8(7-12)15-11;;/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;2*1H4/t18-,19+,20+;11-,12+;8-;;/m110../s1
InChIKeyVSNPHRONTBTCGR-BLZUMLRISA-N
MW999.22 g/mol
LogP6.85
Rot. Bonds11

About tert-butyl (3S)-3-aminooxypiperidine-1-carboxylate;tert-butyl (3S)-3-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypiperidine-1-carboxylate;methane;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid

tert-butyl (3S)-3-aminooxypiperidine-1-carboxylate;tert-butyl (3S)-3-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypiperidine-1-carboxylate;methane;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid (PubChem CID 161387462) has the molecular formula C50H78N8O13 and a molecular weight of 999.22 g/mol. Its IUPAC name is tert-butyl (3S)-3-aminooxypiperidine-1-carboxylate;tert-butyl (3S)-3-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypiperidine-1-carboxylate;methane;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl (3S)-3-aminooxypiperidine-1-carboxylate;tert-butyl (3S)-3-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypiperidine-1-carboxylate;methane;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
PubChem CID161387462
Molecular FormulaC50H78N8O13
Molecular Weight999.22 g/mol
Exact Mass998.57
IUPAC Nametert-butyl (3S)-3-aminooxypiperidine-1-carboxylate;tert-butyl (3S)-3-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypiperidine-1-carboxylate;methane;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
SMILESC.C.CC(C)(C)OC(=O)N1CCC[C@H](ON)C1.CC(C)(C)OC(=O)N1CCC[C@H](ONC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)C1.O=C(O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C24H34N4O6.C14H16N2O4.C10H20N2O3.2CH4/c1-24(2,3)33-23(31)26-13-7-10-19(15-26)34-25-21(29)20-12-11-18-14-27(20)22(30)28(18)32-16-17-8-5-4-6-9-17;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)14-9(13)12-6-4-5-8(7-12)15-11;;/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;2*1H4/t18-,19+,20+;11-,12+;8-;;/m110../s1
InChIKeyVSNPHRONTBTCGR-BLZUMLRISA-N
XLogP6.85
TPSA235.52 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.22
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-3-aminooxypiperidine-1-carboxylate;tert-butyl (3S)-3-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypiperidine-1-carboxylate;methane;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-aminooxypiperidine-1-carboxylate;tert-butyl (3S)-3-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypiperidine-1-carboxylate;methane;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The IUPAC name of tert-butyl (3S)-3-aminooxypiperidine-1-carboxylate;tert-butyl (3S)-3-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypiperidine-1-carboxylate;methane;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid (CID 161387462) is tert-butyl (3S)-3-aminooxypiperidine-1-carboxylate;tert-butyl (3S)-3-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypiperidine-1-carboxylate;methane;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid.
What is the SMILES notation for tert-butyl (3S)-3-aminooxypiperidine-1-carboxylate;tert-butyl (3S)-3-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypiperidine-1-carboxylate;methane;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The canonical SMILES for tert-butyl (3S)-3-aminooxypiperidine-1-carboxylate;tert-butyl (3S)-3-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypiperidine-1-carboxylate;methane;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid is C.C.CC(C)(C)OC(=O)N1CCC[C@H](ON)C1.CC(C)(C)OC(=O)N1CCC[C@H](ONC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OCc2ccccc2)C1.O=C(O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of tert-butyl (3S)-3-aminooxypiperidine-1-carboxylate;tert-butyl (3S)-3-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypiperidine-1-carboxylate;methane;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid?
The InChIKey is VSNPHRONTBTCGR-BLZUMLRISA-N. The full InChI is InChI=1S/C24H34N4O6.C14H16N2O4.C10H20N2O3.2CH4/c1-24(2,3)33-23(31)26-13-7-10-19(15-26)34-25-21(29)20-12-11-18-14-27(20)22(30)28(18)32-16-17-8-5-4-6-9-17;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)14-9(13)12-6-4-5-8(7-12)15-11;;/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;2*1H4/t18-,19+,20+;11-,12+;8-;;/m110../s1.
What are the key properties of tert-butyl (3S)-3-aminooxypiperidine-1-carboxylate;tert-butyl (3S)-3-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypiperidine-1-carboxylate;methane;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid?
tert-butyl (3S)-3-aminooxypiperidine-1-carboxylate;tert-butyl (3S)-3-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypiperidine-1-carboxylate;methane;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid has a molecular weight of 999.22 g/mol, XLogP of 6.85, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-aminooxypiperidine-1-carboxylate;tert-butyl (3S)-3-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypiperidine-1-carboxylate;methane;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid is sourced from PubChem (CID 161387462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).