methyl (2S)-1-[(1R,2R,4R,7R,8S,9S,10S)-2-hydroxy-6-oxo-9-trimethylsilyl-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]pyrrolidine-2-carboxylate

C18H27NO7Si — CID 177417646

IUPACmethyl (2S)-1-[(1R,2R,4R,7R,8S,9S,10S)-2-hydroxy-6-oxo-9-trimethylsilyl-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@H]1[C@H]2C(=O)O[C@H]3O[C@@H](O)[C@@H]1[C@H]([Si](C)(C)C)[C@H]32
InChIInChI=1S/C18H27NO7Si/c1-24-15(21)8-6-5-7-19(8)14(20)9-10-12-13(27(2,3)4)11(9)17(23)26-18(12)25-16(10)22/h8-13,17-18,23H,5-7H2,1-4H3/t8-,9-,10+,11-,12+,13-,17+,18-/m0/s1
InChIKeyVZSYCYQLFODVJV-QXPSXFASSA-N
MW397.50 g/mol
LogP0.57
Rot. Bonds3

About methyl (2S)-1-[(1R,2R,4R,7R,8S,9S,10S)-2-hydroxy-6-oxo-9-trimethylsilyl-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(1R,2R,4R,7R,8S,9S,10S)-2-hydroxy-6-oxo-9-trimethylsilyl-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 177417646) has the molecular formula C18H27NO7Si and a molecular weight of 397.50 g/mol. Its IUPAC name is methyl (2S)-1-[(1R,2R,4R,7R,8S,9S,10S)-2-hydroxy-6-oxo-9-trimethylsilyl-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(1R,2R,4R,7R,8S,9S,10S)-2-hydroxy-6-oxo-9-trimethylsilyl-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]pyrrolidine-2-carboxylate
PubChem CID177417646
Molecular FormulaC18H27NO7Si
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Namemethyl (2S)-1-[(1R,2R,4R,7R,8S,9S,10S)-2-hydroxy-6-oxo-9-trimethylsilyl-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@H]1[C@H]2C(=O)O[C@H]3O[C@@H](O)[C@@H]1[C@H]([Si](C)(C)C)[C@H]32
InChIInChI=1S/C18H27NO7Si/c1-24-15(21)8-6-5-7-19(8)14(20)9-10-12-13(27(2,3)4)11(9)17(23)26-18(12)25-16(10)22/h8-13,17-18,23H,5-7H2,1-4H3/t8-,9-,10+,11-,12+,13-,17+,18-/m0/s1
InChIKeyVZSYCYQLFODVJV-QXPSXFASSA-N
XLogP0.57
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S)-1-[(1R,2R,4R,7R,8S,9S,10S)-2-hydroxy-6-oxo-9-trimethylsilyl-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

(1R,2R,3S,4S,5S)-2,4-diformyl-5-[(2S)-2-methoxycarbonylpyrrolidine-1-carbonyl]-3-trimethylsilylcyclopentane-1-carboxylic acid
CID 10739581
methyl 1-(2,4,5-trimethyloxolane-3-carbonyl)pyrrolidine-2-carboxylate
CID 65160003
methyl 1-(4-hydroxycyclohexanecarbonyl)pyrrolidine-2-carboxylate
CID 112531508
methyl 1-[1-(cyclopropanecarbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 43623815
methyl (2R)-1-(cyclopentanecarbonyl)piperidine-2-carboxylate
CID 79833170
methyl (2R)-1-(cyclopropanecarbonyl)piperidine-2-carboxylate
CID 79833593
methyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 15283061
methyl (2S)-1-(azetidine-3-carbonyl)pyrrolidine-2-carboxylate
CID 174918587
methyl 1-[4-(methylamino)oxolane-3-carbonyl]pyrrolidine-2-carboxylate
CID 66266602
methyl 1-(1,1-dioxothiolane-3-carbonyl)pyrrolidine-2-carboxylate
CID 43410317
methyl 1-[2-(2-methoxycarbonylpyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]pyrrolidine-2-carboxylate
CID 139616358
1-(2-methoxycarbonylpyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 61199018

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(1R,2R,4R,7R,8S,9S,10S)-2-hydroxy-6-oxo-9-trimethylsilyl-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(1R,2R,4R,7R,8S,9S,10S)-2-hydroxy-6-oxo-9-trimethylsilyl-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]pyrrolidine-2-carboxylate (CID 177417646) is methyl (2S)-1-[(1R,2R,4R,7R,8S,9S,10S)-2-hydroxy-6-oxo-9-trimethylsilyl-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(1R,2R,4R,7R,8S,9S,10S)-2-hydroxy-6-oxo-9-trimethylsilyl-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(1R,2R,4R,7R,8S,9S,10S)-2-hydroxy-6-oxo-9-trimethylsilyl-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)[C@H]1[C@H]2C(=O)O[C@H]3O[C@@H](O)[C@@H]1[C@H]([Si](C)(C)C)[C@H]32.
What is the InChIKey of methyl (2S)-1-[(1R,2R,4R,7R,8S,9S,10S)-2-hydroxy-6-oxo-9-trimethylsilyl-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is VZSYCYQLFODVJV-QXPSXFASSA-N. The full InChI is InChI=1S/C18H27NO7Si/c1-24-15(21)8-6-5-7-19(8)14(20)9-10-12-13(27(2,3)4)11(9)17(23)26-18(12)25-16(10)22/h8-13,17-18,23H,5-7H2,1-4H3/t8-,9-,10+,11-,12+,13-,17+,18-/m0/s1.
What are the key properties of methyl (2S)-1-[(1R,2R,4R,7R,8S,9S,10S)-2-hydroxy-6-oxo-9-trimethylsilyl-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(1R,2R,4R,7R,8S,9S,10S)-2-hydroxy-6-oxo-9-trimethylsilyl-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(1R,2R,4R,7R,8S,9S,10S)-2-hydroxy-6-oxo-9-trimethylsilyl-3,5-dioxatricyclo[5.2.1.04,8]decane-10-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 177417646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).