tert-butyl (5S)-6-[2-[(2R,4S,5R,6R)-5-acetamido-6-[(4R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methoxycarbonyloxan-2-yl]ethyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate

C29H48N6O10 — CID 177292820

IUPACtert-butyl (5S)-6-[2-[(2R,4S,5R,6R)-5-acetamido-6-[(4R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methoxycarbonyloxan-2-yl]ethyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
SMILESCOC(=O)[C@@]1(CCN2CCOC[C@@]23CCN(C(=O)OC(C)(C)C)C3)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@@H]2OC(C)(C)OC2CN=[N+]=[N-])O1
InChIInChI=1S/C29H48N6O10/c1-18(36)32-21-19(37)14-29(24(38)40-7,44-23(21)22-20(15-31-33-30)42-27(5,6)43-22)9-11-35-12-13-41-17-28(35)8-10-34(16-28)25(39)45-26(2,3)4/h19-23,37H,8-17H2,1-7H3,(H,32,36)/t19-,20?,21+,22+,23+,28-,29+/m0/s1
InChIKeyIDEBVSFIIYMVOK-ZVXWWVDRSA-N
MW640.74 g/mol
LogP1.49
Rot. Bonds8

About tert-butyl (5S)-6-[2-[(2R,4S,5R,6R)-5-acetamido-6-[(4R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methoxycarbonyloxan-2-yl]ethyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate

tert-butyl (5S)-6-[2-[(2R,4S,5R,6R)-5-acetamido-6-[(4R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methoxycarbonyloxan-2-yl]ethyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate (PubChem CID 177292820) has the molecular formula C29H48N6O10 and a molecular weight of 640.74 g/mol. Its IUPAC name is tert-butyl (5S)-6-[2-[(2R,4S,5R,6R)-5-acetamido-6-[(4R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methoxycarbonyloxan-2-yl]ethyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-6-[2-[(2R,4S,5R,6R)-5-acetamido-6-[(4R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methoxycarbonyloxan-2-yl]ethyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
PubChem CID177292820
Molecular FormulaC29H48N6O10
Molecular Weight640.74 g/mol
Exact Mass640.34
IUPAC Nametert-butyl (5S)-6-[2-[(2R,4S,5R,6R)-5-acetamido-6-[(4R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methoxycarbonyloxan-2-yl]ethyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
SMILESCOC(=O)[C@@]1(CCN2CCOC[C@@]23CCN(C(=O)OC(C)(C)C)C3)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@@H]2OC(C)(C)OC2CN=[N+]=[N-])O1
InChIInChI=1S/C29H48N6O10/c1-18(36)32-21-19(37)14-29(24(38)40-7,44-23(21)22-20(15-31-33-30)42-27(5,6)43-22)9-11-35-12-13-41-17-28(35)8-10-34(16-28)25(39)45-26(2,3)4/h19-23,37H,8-17H2,1-7H3,(H,32,36)/t19-,20?,21+,22+,23+,28-,29+/m0/s1
InChIKeyIDEBVSFIIYMVOK-ZVXWWVDRSA-N
XLogP1.49
TPSA194.09 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.74
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze tert-butyl (5S)-6-[2-[(2R,4S,5R,6R)-5-acetamido-6-[(4R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methoxycarbonyloxan-2-yl]ethyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 2-(azidomethyl)-5-azaspiro[2.4]heptane-5-carboxylate
CID 172759545
tert-butyl (3aS,7aR)-7-azido-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 126703589
(2S,6R)-2-[2-[2-(2-aminopropan-2-yloxycarbonyl)-9-oxa-2,6-diazaspiro[4.5]decan-6-yl]ethyl]-6-[(2S)-2-hydroxy-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]propyl]oxane-2-carboxylic acid
CID 170444372
1-O-tert-butyl 3-O-methyl (3R)-3-fluoropyrrolidine-1,3-dicarboxylate
CID 86685754
tert-butyl 7-(sulfamoylmethyl)-6,9-dioxa-2-azaspiro[4.5]decane-2-carboxylate
CID 165444330
tert-butyl 6-oxa-2,9-diazaspiro[4.5]decane-2-carboxylate
CID 82386799
tert-butyl (6S)-6-hydroxy-6-methyl-1,4-oxazepane-4-carboxylate
CID 125117343
tert-butyl 7-(iodomethyl)-6,9-dioxa-2-azaspiro[4.5]decane-2-carboxylate
CID 154828517
1-O-tert-butyl 3-O-methyl (3R)-4-hydroxy-3-methylpiperidine-1,3-dicarboxylate
CID 170959152
tert-butyl 1-(2,2,2-trifluoroacetyl)-4-oxa-1,9-diazaspiro[5.5]undecane-9-carboxylate
CID 88544966
ditert-butyl (2S)-2-[[2-[(3aR,4S,6R,7R,7aS)-6-(azidomethyl)-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]acetyl]amino]pentanedioate
CID 10951543
tert-butyl 6-methyl-2,6-diazaspiro[4.5]decane-2-carboxylate
CID 167717811

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-6-[2-[(2R,4S,5R,6R)-5-acetamido-6-[(4R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methoxycarbonyloxan-2-yl]ethyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate?
The IUPAC name of tert-butyl (5S)-6-[2-[(2R,4S,5R,6R)-5-acetamido-6-[(4R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methoxycarbonyloxan-2-yl]ethyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate (CID 177292820) is tert-butyl (5S)-6-[2-[(2R,4S,5R,6R)-5-acetamido-6-[(4R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methoxycarbonyloxan-2-yl]ethyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for tert-butyl (5S)-6-[2-[(2R,4S,5R,6R)-5-acetamido-6-[(4R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methoxycarbonyloxan-2-yl]ethyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for tert-butyl (5S)-6-[2-[(2R,4S,5R,6R)-5-acetamido-6-[(4R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methoxycarbonyloxan-2-yl]ethyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate is COC(=O)[C@@]1(CCN2CCOC[C@@]23CCN(C(=O)OC(C)(C)C)C3)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@@H]2OC(C)(C)OC2CN=[N+]=[N-])O1.
What is the InChIKey of tert-butyl (5S)-6-[2-[(2R,4S,5R,6R)-5-acetamido-6-[(4R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methoxycarbonyloxan-2-yl]ethyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate?
The InChIKey is IDEBVSFIIYMVOK-ZVXWWVDRSA-N. The full InChI is InChI=1S/C29H48N6O10/c1-18(36)32-21-19(37)14-29(24(38)40-7,44-23(21)22-20(15-31-33-30)42-27(5,6)43-22)9-11-35-12-13-41-17-28(35)8-10-34(16-28)25(39)45-26(2,3)4/h19-23,37H,8-17H2,1-7H3,(H,32,36)/t19-,20?,21+,22+,23+,28-,29+/m0/s1.
What are the key properties of tert-butyl (5S)-6-[2-[(2R,4S,5R,6R)-5-acetamido-6-[(4R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methoxycarbonyloxan-2-yl]ethyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate?
tert-butyl (5S)-6-[2-[(2R,4S,5R,6R)-5-acetamido-6-[(4R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methoxycarbonyloxan-2-yl]ethyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate has a molecular weight of 640.74 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-6-[2-[(2R,4S,5R,6R)-5-acetamido-6-[(4R)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-methoxycarbonyloxan-2-yl]ethyl]-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 177292820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).