3-O,9-O-ditert-butyl 6-O-ethyl 7-[2-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate

C26H39N3O8S — CID 86637064

IUPAC3-O,9-O-ditert-butyl 6-O-ethyl 7-[2-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate
SMILESCCOC(=O)C1=C(c2cnc(COCCO)s2)CC2CN(C(=O)OC(C)(C)C)CC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C26H39N3O8S/c1-8-35-22(31)21-17(19-12-27-20(38-19)15-34-10-9-30)11-16-13-28(23(32)36-25(2,3)4)14-18(21)29(16)24(33)37-26(5,6)7/h12,16,18,30H,8-11,13-15H2,1-7H3
InChIKeyMBZCBTFSUCFHIH-UHFFFAOYSA-N
MW553.68 g/mol
LogP3.60
Rot. Bonds7

About 3-O,9-O-ditert-butyl 6-O-ethyl 7-[2-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate

3-O,9-O-ditert-butyl 6-O-ethyl 7-[2-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate (PubChem CID 86637064) has the molecular formula C26H39N3O8S and a molecular weight of 553.68 g/mol. Its IUPAC name is 3-O,9-O-ditert-butyl 6-O-ethyl 7-[2-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate.

Molecular Properties

Compound Name3-O,9-O-ditert-butyl 6-O-ethyl 7-[2-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate
PubChem CID86637064
Molecular FormulaC26H39N3O8S
Molecular Weight553.68 g/mol
Exact Mass553.25
IUPAC Name3-O,9-O-ditert-butyl 6-O-ethyl 7-[2-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate
SMILESCCOC(=O)C1=C(c2cnc(COCCO)s2)CC2CN(C(=O)OC(C)(C)C)CC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C26H39N3O8S/c1-8-35-22(31)21-17(19-12-27-20(38-19)15-34-10-9-30)11-16-13-28(23(32)36-25(2,3)4)14-18(21)29(16)24(33)37-26(5,6)7/h12,16,18,30H,8-11,13-15H2,1-7H3
InChIKeyMBZCBTFSUCFHIH-UHFFFAOYSA-N
XLogP3.60
TPSA127.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.68
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-O,9-O-ditert-butyl 6-O-ethyl 7-[2-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate with MolForge

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Related Compounds

7-[2-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
CID 86637068
3-O,9-O-ditert-butyl 6-O-methyl 7-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate
CID 86637075
ditert-butyl (5S)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxymethyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate
CID 68572355
7-[4-(2-hydroxyethoxy)phenyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
CID 143189215
(5S)-7-[2-[2-(2-chloro-3,6-difluorophenoxy)ethoxymethyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3-[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-9-carboxylic acid
CID 68570577
ditert-butyl 7-[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,3-thiazol-5-yl]-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate
CID 68570524
ditert-butyl (5S)-6-[cyclopropyl-[(3-methoxy-2-methylphenyl)methyl]carbamoyl]-7-[2-[3-(2,6-dichlorophenoxy)propyl]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate
CID 68571008
3-O-tert-butyl 6-O-ethyl 7-[6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-3-pyridinyl]-9-methyl-3,9-diazabicyclo[3.3.1]non-6-ene-3,6-dicarboxylate
CID 142696548
ethyl 5-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-4-carboxylate
CID 169254020
ethyl 4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-5-carboxylate
CID 138857558
7-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3,9-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxylic acid
CID 69147092
7-O-tert-butyl 2-O-ethyl 3-bromo-7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate
CID 141310617

Frequently Asked Questions

What is the IUPAC name of 3-O,9-O-ditert-butyl 6-O-ethyl 7-[2-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate?
The IUPAC name of 3-O,9-O-ditert-butyl 6-O-ethyl 7-[2-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate (CID 86637064) is 3-O,9-O-ditert-butyl 6-O-ethyl 7-[2-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate.
What is the SMILES notation for 3-O,9-O-ditert-butyl 6-O-ethyl 7-[2-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate?
The canonical SMILES for 3-O,9-O-ditert-butyl 6-O-ethyl 7-[2-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate is CCOC(=O)C1=C(c2cnc(COCCO)s2)CC2CN(C(=O)OC(C)(C)C)CC1N2C(=O)OC(C)(C)C.
What is the InChIKey of 3-O,9-O-ditert-butyl 6-O-ethyl 7-[2-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate?
The InChIKey is MBZCBTFSUCFHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O8S/c1-8-35-22(31)21-17(19-12-27-20(38-19)15-34-10-9-30)11-16-13-28(23(32)36-25(2,3)4)14-18(21)29(16)24(33)37-26(5,6)7/h12,16,18,30H,8-11,13-15H2,1-7H3.
What are the key properties of 3-O,9-O-ditert-butyl 6-O-ethyl 7-[2-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate?
3-O,9-O-ditert-butyl 6-O-ethyl 7-[2-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate has a molecular weight of 553.68 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O,9-O-ditert-butyl 6-O-ethyl 7-[2-(2-hydroxyethoxymethyl)-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,6,9-tricarboxylate is sourced from PubChem (CID 86637064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).