tert-butyl 5-aminooxypentanoate;tert-butyl 5-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentanoate;[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate

C55H75N7O15 — CID 160637625

IUPACtert-butyl 5-aminooxypentanoate;tert-butyl 5-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentanoate;[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)CCCCON.CC(C)(C)OC(=O)CCCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.O=C(ON1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C23H23N3O6.C23H33N3O6.C9H19NO3/c27-20-18-14-6-7-15(10-14)19(18)21(28)26(20)32-22(29)17-9-8-16-11-24(17)23(30)25(16)31-12-13-4-2-1-3-5-13;1-23(2,3)32-20(27)11-7-8-14-30-24-21(28)19-13-12-18-15-25(19)22(29)26(18)31-16-17-9-5-4-6-10-17;1-9(2,3)13-8(11)6-4-5-7-12-10/h1-7,14-19H,8-12H2;4-6,9-10,18-19H,7-8,11-16H2,1-3H3,(H,24,28);4-7,10H2,1-3H3/t14-,15+,16-,17+,18-,19+;18-,19+;/m11./s1
InChIKeyRISZVZSWRVNATF-PEYRKFFYSA-N
MW1074.24 g/mol
LogP5.99
Rot. Bonds20

About tert-butyl 5-aminooxypentanoate;tert-butyl 5-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentanoate;[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate

tert-butyl 5-aminooxypentanoate;tert-butyl 5-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentanoate;[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 160637625) has the molecular formula C55H75N7O15 and a molecular weight of 1074.24 g/mol. Its IUPAC name is tert-butyl 5-aminooxypentanoate;tert-butyl 5-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentanoate;[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-aminooxypentanoate;tert-butyl 5-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentanoate;[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
PubChem CID160637625
Molecular FormulaC55H75N7O15
Molecular Weight1074.24 g/mol
Exact Mass1073.53
IUPAC Nametert-butyl 5-aminooxypentanoate;tert-butyl 5-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentanoate;[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)CCCCON.CC(C)(C)OC(=O)CCCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.O=C(ON1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1
InChIInChI=1S/C23H23N3O6.C23H33N3O6.C9H19NO3/c27-20-18-14-6-7-15(10-14)19(18)21(28)26(20)32-22(29)17-9-8-16-11-24(17)23(30)25(16)31-12-13-4-2-1-3-5-13;1-23(2,3)32-20(27)11-7-8-14-30-24-21(28)19-13-12-18-15-25(19)22(29)26(18)31-16-17-9-5-4-6-10-17;1-9(2,3)13-8(11)6-4-5-7-12-10/h1-7,14-19H,8-12H2;4-6,9-10,18-19H,7-8,11-16H2,1-3H3,(H,24,28);4-7,10H2,1-3H3/t14-,15+,16-,17+,18-,19+;18-,19+;/m11./s1
InChIKeyRISZVZSWRVNATF-PEYRKFFYSA-N
XLogP5.99
TPSA255.42 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001074.24
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tert-butyl 5-aminooxypentanoate;tert-butyl 5-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentanoate;[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate;(2S,5R)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;O-propylhydroxylamine
CID 157156703
tert-butyl N-[2-[[(2S)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]-N-propan-2-ylcarbamate
CID 118084565
(2S)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 144643530
tert-butyl N-[2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]-N-propylcarbamate
CID 118073891
tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 67979908
tert-butyl N-[2-[(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyethylcarbamoyl]carbamate
CID 123973399
tert-butyl (2S,4S)-4-fluoro-2-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate
CID 140903969
(2S,5R)-N-[2-(methanesulfonamido)ethoxy]-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 158214623
(2S,5R)-7-oxo-6-phenylmethoxy-N-(2-pyridin-2-ylethoxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 86693990
tert-butyl 3-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 158449039
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
4,4-dimethylpentan-2-yl-[2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]carbamic acid
CID 118073867

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-aminooxypentanoate;tert-butyl 5-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentanoate;[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of tert-butyl 5-aminooxypentanoate;tert-butyl 5-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentanoate;[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate (CID 160637625) is tert-butyl 5-aminooxypentanoate;tert-butyl 5-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentanoate;[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-aminooxypentanoate;tert-butyl 5-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentanoate;[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for tert-butyl 5-aminooxypentanoate;tert-butyl 5-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentanoate;[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate is CC(C)(C)OC(=O)CCCCON.CC(C)(C)OC(=O)CCCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.O=C(ON1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1.
What is the InChIKey of tert-butyl 5-aminooxypentanoate;tert-butyl 5-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentanoate;[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is RISZVZSWRVNATF-PEYRKFFYSA-N. The full InChI is InChI=1S/C23H23N3O6.C23H33N3O6.C9H19NO3/c27-20-18-14-6-7-15(10-14)19(18)21(28)26(20)32-22(29)17-9-8-16-11-24(17)23(30)25(16)31-12-13-4-2-1-3-5-13;1-23(2,3)32-20(27)11-7-8-14-30-24-21(28)19-13-12-18-15-25(19)22(29)26(18)31-16-17-9-5-4-6-10-17;1-9(2,3)13-8(11)6-4-5-7-12-10/h1-7,14-19H,8-12H2;4-6,9-10,18-19H,7-8,11-16H2,1-3H3,(H,24,28);4-7,10H2,1-3H3/t14-,15+,16-,17+,18-,19+;18-,19+;/m11./s1.
What are the key properties of tert-butyl 5-aminooxypentanoate;tert-butyl 5-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentanoate;[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
tert-butyl 5-aminooxypentanoate;tert-butyl 5-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentanoate;[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 1074.24 g/mol, XLogP of 5.99, 20 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-aminooxypentanoate;tert-butyl 5-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypentanoate;[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] (2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 160637625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).