(2S,4R)-4-hydroxy-2-methoxycarbonyl-1-(2-trimethylsilylethyl)pyrrolidin-1-ium-1-carboxylate

C12H23NO5Si — CID 87395634

IUPAC(2S,4R)-4-hydroxy-2-methoxycarbonyl-1-(2-trimethylsilylethyl)pyrrolidin-1-ium-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)C[N+]1(CC[Si](C)(C)C)C(=O)[O-]
InChIInChI=1S/C12H23NO5Si/c1-18-11(15)10-7-9(14)8-13(10,12(16)17)5-6-19(2,3)4/h9-10,14H,5-8H2,1-4H3/t9-,10+,13?/m1/s1
InChIKeyFGZFLQZJKBJBDE-GDVCOKDOSA-N
MW289.40 g/mol
LogP-0.21
Rot. Bonds4

About (2S,4R)-4-hydroxy-2-methoxycarbonyl-1-(2-trimethylsilylethyl)pyrrolidin-1-ium-1-carboxylate

(2S,4R)-4-hydroxy-2-methoxycarbonyl-1-(2-trimethylsilylethyl)pyrrolidin-1-ium-1-carboxylate (PubChem CID 87395634) has the molecular formula C12H23NO5Si and a molecular weight of 289.40 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-2-methoxycarbonyl-1-(2-trimethylsilylethyl)pyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-2-methoxycarbonyl-1-(2-trimethylsilylethyl)pyrrolidin-1-ium-1-carboxylate
PubChem CID87395634
Molecular FormulaC12H23NO5Si
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Name(2S,4R)-4-hydroxy-2-methoxycarbonyl-1-(2-trimethylsilylethyl)pyrrolidin-1-ium-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)C[N+]1(CC[Si](C)(C)C)C(=O)[O-]
InChIInChI=1S/C12H23NO5Si/c1-18-11(15)10-7-9(14)8-13(10,12(16)17)5-6-19(2,3)4/h9-10,14H,5-8H2,1-4H3/t9-,10+,13?/m1/s1
InChIKeyFGZFLQZJKBJBDE-GDVCOKDOSA-N
XLogP-0.21
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-2-methoxycarbonyl-1-(2-trimethylsilylethyl)pyrrolidin-1-ium-1-carboxylate?
The IUPAC name of (2S,4R)-4-hydroxy-2-methoxycarbonyl-1-(2-trimethylsilylethyl)pyrrolidin-1-ium-1-carboxylate (CID 87395634) is (2S,4R)-4-hydroxy-2-methoxycarbonyl-1-(2-trimethylsilylethyl)pyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for (2S,4R)-4-hydroxy-2-methoxycarbonyl-1-(2-trimethylsilylethyl)pyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for (2S,4R)-4-hydroxy-2-methoxycarbonyl-1-(2-trimethylsilylethyl)pyrrolidin-1-ium-1-carboxylate is COC(=O)[C@@H]1C[C@@H](O)C[N+]1(CC[Si](C)(C)C)C(=O)[O-].
What is the InChIKey of (2S,4R)-4-hydroxy-2-methoxycarbonyl-1-(2-trimethylsilylethyl)pyrrolidin-1-ium-1-carboxylate?
The InChIKey is FGZFLQZJKBJBDE-GDVCOKDOSA-N. The full InChI is InChI=1S/C12H23NO5Si/c1-18-11(15)10-7-9(14)8-13(10,12(16)17)5-6-19(2,3)4/h9-10,14H,5-8H2,1-4H3/t9-,10+,13?/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-2-methoxycarbonyl-1-(2-trimethylsilylethyl)pyrrolidin-1-ium-1-carboxylate?
(2S,4R)-4-hydroxy-2-methoxycarbonyl-1-(2-trimethylsilylethyl)pyrrolidin-1-ium-1-carboxylate has a molecular weight of 289.40 g/mol, XLogP of -0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-2-methoxycarbonyl-1-(2-trimethylsilylethyl)pyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 87395634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).