3-O-benzyl 2-O-tert-butyl (1S,3S,4S,5R,6S)-6-(cyclopropylmethyl)-5-phenoxycarbothioyloxy-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate

C31H37NO6S — CID 150153746

IUPAC3-O-benzyl 2-O-tert-butyl (1S,3S,4S,5R,6S)-6-(cyclopropylmethyl)-5-phenoxycarbothioyloxy-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)OCc2ccccc2)[C@@H]2CC[C@H]1[C@H](CC1CC1)[C@H]2OC(=S)Oc1ccccc1
InChIInChI=1S/C31H37NO6S/c1-31(2,3)38-29(34)32-25-17-16-23(26(32)28(33)35-19-21-10-6-4-7-11-21)27(24(25)18-20-14-15-20)37-30(39)36-22-12-8-5-9-13-22/h4-13,20,23-27H,14-19H2,1-3H3/t23-,24-,25-,26-,27-/m0/s1
InChIKeyFFUIEWWWCMIFJL-IRGGMKSGSA-N
MW551.71 g/mol
LogP6.29
Rot. Bonds7

About 3-O-benzyl 2-O-tert-butyl (1S,3S,4S,5R,6S)-6-(cyclopropylmethyl)-5-phenoxycarbothioyloxy-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate

3-O-benzyl 2-O-tert-butyl (1S,3S,4S,5R,6S)-6-(cyclopropylmethyl)-5-phenoxycarbothioyloxy-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate (PubChem CID 150153746) has the molecular formula C31H37NO6S and a molecular weight of 551.71 g/mol. Its IUPAC name is 3-O-benzyl 2-O-tert-butyl (1S,3S,4S,5R,6S)-6-(cyclopropylmethyl)-5-phenoxycarbothioyloxy-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 2-O-tert-butyl (1S,3S,4S,5R,6S)-6-(cyclopropylmethyl)-5-phenoxycarbothioyloxy-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
PubChem CID150153746
Molecular FormulaC31H37NO6S
Molecular Weight551.71 g/mol
Exact Mass551.23
IUPAC Name3-O-benzyl 2-O-tert-butyl (1S,3S,4S,5R,6S)-6-(cyclopropylmethyl)-5-phenoxycarbothioyloxy-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)OCc2ccccc2)[C@@H]2CC[C@H]1[C@H](CC1CC1)[C@H]2OC(=S)Oc1ccccc1
InChIInChI=1S/C31H37NO6S/c1-31(2,3)38-29(34)32-25-17-16-23(26(32)28(33)35-19-21-10-6-4-7-11-21)27(24(25)18-20-14-15-20)37-30(39)36-22-12-8-5-9-13-22/h4-13,20,23-27H,14-19H2,1-3H3/t23-,24-,25-,26-,27-/m0/s1
InChIKeyFFUIEWWWCMIFJL-IRGGMKSGSA-N
XLogP6.29
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.71
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-O-benzyl 2-O-tert-butyl (1S,3S,4S,5R,6S)-6-(cyclopropylmethyl)-5-phenoxycarbothioyloxy-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate with MolForge

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Related Compounds

3-O-benzyl 2-O-tert-butyl (1S,3R,4S,5S,6S)-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 175735945
[(1S,3S,4S,5R,6R)-3-benzyl-2-tert-butyl-6-(cyclopropylmethyl)-2-azabicyclo[2.2.2]octan-5-yl]oxy-phenoxymethanethione
CID 151703262
3-O-benzyl 2-O-tert-butyl (1S,3S,4S)-5-hydroxy-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 146617309
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
2-O-benzyl 1-O-tert-butyl (2S,3R)-3-methylaziridine-1,2-dicarboxylate
CID 10637321
2-O-benzyl 1-O-tert-butyl 3-O-methyl (2S)-5-hydroxypyrrolidine-1,2,3-tricarboxylate
CID 101396107
4-O,5-O-dibenzyl 1-O-tert-butyl (3aS,4R,6aR)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,4,5-tricarboxylate
CID 170612287
3-O-benzyl 2-O-tert-butyl (1S,3S,4S)-5-oxo-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 146617308
2-O-benzyl 1-O-tert-butyl (2S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 91327713
2-O-benzyl 1-O-tert-butyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate
CID 11313662
2-O-benzyl 1-O-tert-butyl 5-methoxypyrrolidine-1,2-dicarboxylate
CID 66985482
tert-butyl (1S,3S,4S,5R,6R)-3-carbamoyl-6-(cyclopropylmethyl)-5-fluoro-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 156569489

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 2-O-tert-butyl (1S,3S,4S,5R,6S)-6-(cyclopropylmethyl)-5-phenoxycarbothioyloxy-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate?
The IUPAC name of 3-O-benzyl 2-O-tert-butyl (1S,3S,4S,5R,6S)-6-(cyclopropylmethyl)-5-phenoxycarbothioyloxy-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate (CID 150153746) is 3-O-benzyl 2-O-tert-butyl (1S,3S,4S,5R,6S)-6-(cyclopropylmethyl)-5-phenoxycarbothioyloxy-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 2-O-tert-butyl (1S,3S,4S,5R,6S)-6-(cyclopropylmethyl)-5-phenoxycarbothioyloxy-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate?
The canonical SMILES for 3-O-benzyl 2-O-tert-butyl (1S,3S,4S,5R,6S)-6-(cyclopropylmethyl)-5-phenoxycarbothioyloxy-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate is CC(C)(C)OC(=O)N1[C@H](C(=O)OCc2ccccc2)[C@@H]2CC[C@H]1[C@H](CC1CC1)[C@H]2OC(=S)Oc1ccccc1.
What is the InChIKey of 3-O-benzyl 2-O-tert-butyl (1S,3S,4S,5R,6S)-6-(cyclopropylmethyl)-5-phenoxycarbothioyloxy-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate?
The InChIKey is FFUIEWWWCMIFJL-IRGGMKSGSA-N. The full InChI is InChI=1S/C31H37NO6S/c1-31(2,3)38-29(34)32-25-17-16-23(26(32)28(33)35-19-21-10-6-4-7-11-21)27(24(25)18-20-14-15-20)37-30(39)36-22-12-8-5-9-13-22/h4-13,20,23-27H,14-19H2,1-3H3/t23-,24-,25-,26-,27-/m0/s1.
What are the key properties of 3-O-benzyl 2-O-tert-butyl (1S,3S,4S,5R,6S)-6-(cyclopropylmethyl)-5-phenoxycarbothioyloxy-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate?
3-O-benzyl 2-O-tert-butyl (1S,3S,4S,5R,6S)-6-(cyclopropylmethyl)-5-phenoxycarbothioyloxy-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate has a molecular weight of 551.71 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 2-O-tert-butyl (1S,3S,4S,5R,6S)-6-(cyclopropylmethyl)-5-phenoxycarbothioyloxy-2-azabicyclo[2.2.2]octane-2,3-dicarboxylate is sourced from PubChem (CID 150153746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).