tert-butyl 2-[[(2S,5R)-6-hydroxysulfanyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]-7-azaspiro[3.5]nonane-7-carboxylate

C20H32N4O6S — CID 126709909

IUPACtert-butyl 2-[[(2S,5R)-6-hydroxysulfanyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(NC(=O)[C@@H]1CC[C@@H]3CN1C(=O)N3OSO)C2
InChIInChI=1S/C20H32N4O6S/c1-19(2,3)29-18(27)22-8-6-20(7-9-22)10-13(11-20)21-16(25)15-5-4-14-12-23(15)17(26)24(14)30-31-28/h13-15,28H,4-12H2,1-3H3,(H,21,25)/t14-,15+/m1/s1
InChIKeyJQQHRYHPJBTVKV-CABCVRRESA-N
MW456.57 g/mol
LogP2.60
Rot. Bonds4

About tert-butyl 2-[[(2S,5R)-6-hydroxysulfanyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[[(2S,5R)-6-hydroxysulfanyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 126709909) has the molecular formula C20H32N4O6S and a molecular weight of 456.57 g/mol. Its IUPAC name is tert-butyl 2-[[(2S,5R)-6-hydroxysulfanyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(2S,5R)-6-hydroxysulfanyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID126709909
Molecular FormulaC20H32N4O6S
Molecular Weight456.57 g/mol
Exact Mass456.20
IUPAC Nametert-butyl 2-[[(2S,5R)-6-hydroxysulfanyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC(NC(=O)[C@@H]1CC[C@@H]3CN1C(=O)N3OSO)C2
InChIInChI=1S/C20H32N4O6S/c1-19(2,3)29-18(27)22-8-6-20(7-9-22)10-13(11-20)21-16(25)15-5-4-14-12-23(15)17(26)24(14)30-31-28/h13-15,28H,4-12H2,1-3H3,(H,21,25)/t14-,15+/m1/s1
InChIKeyJQQHRYHPJBTVKV-CABCVRRESA-N
XLogP2.60
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-[[(2S,5R)-6-hydroxysulfanyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]-7-azaspiro[3.5]nonane-7-carboxylate with MolForge

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Related Compounds

(2S,5R)-6-hydroxysulfanyloxy-N-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 131981717
tert-butyl 4-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;hydrate
CID 146454746
(2S,5R)-N-(2-cyclopropyl-2-azaspiro[3.3]heptan-6-yl)-6-methoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 131981754
tert-butyl 3-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 126709974
tert-butyl 4-[[(2S,5R)-7-oxo-6-phenoxycarbothioyloxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate
CID 86659594
tert-butyl 4-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypiperidine-1-carboxylate
CID 86693936
sodium [(2S,5R)-2-[(2-acetyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 140874764
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,5R)-2-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfite
CID 134554834
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 (4S)-4-[[(4R,6S)-2-oxo-3-phenylmethoxy-1,3-diazabicyclo[2.2.1]heptane-6-carbonyl]amino]azepane-1-carboxylate
CID 89169653

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S,5R)-6-hydroxysulfanyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-[[(2S,5R)-6-hydroxysulfanyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]-7-azaspiro[3.5]nonane-7-carboxylate (CID 126709909) is tert-butyl 2-[[(2S,5R)-6-hydroxysulfanyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(2S,5R)-6-hydroxysulfanyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[[(2S,5R)-6-hydroxysulfanyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]-7-azaspiro[3.5]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(NC(=O)[C@@H]1CC[C@@H]3CN1C(=O)N3OSO)C2.
What is the InChIKey of tert-butyl 2-[[(2S,5R)-6-hydroxysulfanyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is JQQHRYHPJBTVKV-CABCVRRESA-N. The full InChI is InChI=1S/C20H32N4O6S/c1-19(2,3)29-18(27)22-8-6-20(7-9-22)10-13(11-20)21-16(25)15-5-4-14-12-23(15)17(26)24(14)30-31-28/h13-15,28H,4-12H2,1-3H3,(H,21,25)/t14-,15+/m1/s1.
What are the key properties of tert-butyl 2-[[(2S,5R)-6-hydroxysulfanyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]-7-azaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-[[(2S,5R)-6-hydroxysulfanyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 456.57 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2S,5R)-6-hydroxysulfanyloxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 126709909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).