tert-butyl (3R)-3-[[[(2S,5R)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate

C22H37N5O6 — CID 90397787

IUPACtert-butyl (3R)-3-[[[(2S,5R)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate
SMILESCCCCON1C(=O)N2C[C@H]1CC[C@H]2C(=O)NNC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H37N5O6/c1-5-6-12-32-27-16-9-10-17(26(14-16)20(27)30)19(29)24-23-18(28)15-8-7-11-25(13-15)21(31)33-22(2,3)4/h15-17H,5-14H2,1-4H3,(H,23,28)(H,24,29)/t15-,16-,17+/m1/s1
InChIKeyRDIGLVXXWGWHOA-ZACQAIPSSA-N
MW467.57 g/mol
LogP1.78
Rot. Bonds6

About tert-butyl (3R)-3-[[[(2S,5R)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[[[(2S,5R)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate (PubChem CID 90397787) has the molecular formula C22H37N5O6 and a molecular weight of 467.57 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[[(2S,5R)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[[(2S,5R)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate
PubChem CID90397787
Molecular FormulaC22H37N5O6
Molecular Weight467.57 g/mol
Exact Mass467.27
IUPAC Nametert-butyl (3R)-3-[[[(2S,5R)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate
SMILESCCCCON1C(=O)N2C[C@H]1CC[C@H]2C(=O)NNC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H37N5O6/c1-5-6-12-32-27-16-9-10-17(26(14-16)20(27)30)19(29)24-23-18(28)15-8-7-11-25(13-15)21(31)33-22(2,3)4/h15-17H,5-14H2,1-4H3,(H,23,28)(H,24,29)/t15-,16-,17+/m1/s1
InChIKeyRDIGLVXXWGWHOA-ZACQAIPSSA-N
XLogP1.78
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (3R)-3-[[[(2S,5R)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate with MolForge

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Related Compounds

[(2S,5R)-2-[[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium
CID 146681311
tert-butyl (3R)-3-[[[(2R,5S)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate
CID 71285542
(2S)-6-butoxy-N'-(3,3-difluorocyclobutanecarbonyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 90228989
tert-butyl (3R)-3-[[[(2S)-6-[butyl(5-propylnonan-5-yl)amino]oxysulfonyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate
CID 90397890
tert-butyl (2R)-2-[[[(2S)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate
CID 118086747
tert-butyl 3-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]azetidine-1-carboxylate
CID 90228983
tert-butyl piperidine-1-carboxylate;[(2S)-2-(formamidocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 144643534
tert-butyl (2S)-2-[[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate
CID 140674119
tert-butyl 3-(pentylcarbamoyl)piperidine-1-carboxylate
CID 43176190
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
tert-butyl (3R)-3-[[(2S,5R)-6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypiperidine-1-carboxylate
CID 158671742
tert-butyl 3-[(4-butoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 84554251

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[[(2S,5R)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[[(2S,5R)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate (CID 90397787) is tert-butyl (3R)-3-[[[(2S,5R)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[[(2S,5R)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[[(2S,5R)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate is CCCCON1C(=O)N2C[C@H]1CC[C@H]2C(=O)NNC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[[[(2S,5R)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate?
The InChIKey is RDIGLVXXWGWHOA-ZACQAIPSSA-N. The full InChI is InChI=1S/C22H37N5O6/c1-5-6-12-32-27-16-9-10-17(26(14-16)20(27)30)19(29)24-23-18(28)15-8-7-11-25(13-15)21(31)33-22(2,3)4/h15-17H,5-14H2,1-4H3,(H,23,28)(H,24,29)/t15-,16-,17+/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[[(2S,5R)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[[(2S,5R)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate has a molecular weight of 467.57 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[[(2S,5R)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 90397787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).