(4S)-2,2-dimethyl-4-[2-tri(propan-2-yl)silylethynyl]-1,3-oxazolidine-3-carboxylic acid

C17H31NO3Si — CID 174058758

IUPAC(4S)-2,2-dimethyl-4-[2-tri(propan-2-yl)silylethynyl]-1,3-oxazolidine-3-carboxylic acid
SMILESCC(C)[Si](C#C[C@H]1COC(C)(C)N1C(=O)O)(C(C)C)C(C)C
InChIInChI=1S/C17H31NO3Si/c1-12(2)22(13(3)4,14(5)6)10-9-15-11-21-17(7,8)18(15)16(19)20/h12-15H,11H2,1-8H3,(H,19,20)/t15-/m0/s1
InChIKeyRIKJEHNDFRPRMK-HNNXBMFYSA-N
MW325.53 g/mol
LogP4.32
Rot. Bonds3

About (4S)-2,2-dimethyl-4-[2-tri(propan-2-yl)silylethynyl]-1,3-oxazolidine-3-carboxylic acid

(4S)-2,2-dimethyl-4-[2-tri(propan-2-yl)silylethynyl]-1,3-oxazolidine-3-carboxylic acid (PubChem CID 174058758) has the molecular formula C17H31NO3Si and a molecular weight of 325.53 g/mol. Its IUPAC name is (4S)-2,2-dimethyl-4-[2-tri(propan-2-yl)silylethynyl]-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(4S)-2,2-dimethyl-4-[2-tri(propan-2-yl)silylethynyl]-1,3-oxazolidine-3-carboxylic acid
PubChem CID174058758
Molecular FormulaC17H31NO3Si
Molecular Weight325.53 g/mol
Exact Mass325.21
IUPAC Name(4S)-2,2-dimethyl-4-[2-tri(propan-2-yl)silylethynyl]-1,3-oxazolidine-3-carboxylic acid
SMILESCC(C)[Si](C#C[C@H]1COC(C)(C)N1C(=O)O)(C(C)C)C(C)C
InChIInChI=1S/C17H31NO3Si/c1-12(2)22(13(3)4,14(5)6)10-9-15-11-21-17(7,8)18(15)16(19)20/h12-15H,11H2,1-8H3,(H,19,20)/t15-/m0/s1
InChIKeyRIKJEHNDFRPRMK-HNNXBMFYSA-N
XLogP4.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.53
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-2,2-dimethyl-4-[2-tri(propan-2-yl)silylethynyl]-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of (4S)-2,2-dimethyl-4-[2-tri(propan-2-yl)silylethynyl]-1,3-oxazolidine-3-carboxylic acid (CID 174058758) is (4S)-2,2-dimethyl-4-[2-tri(propan-2-yl)silylethynyl]-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for (4S)-2,2-dimethyl-4-[2-tri(propan-2-yl)silylethynyl]-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for (4S)-2,2-dimethyl-4-[2-tri(propan-2-yl)silylethynyl]-1,3-oxazolidine-3-carboxylic acid is CC(C)[Si](C#C[C@H]1COC(C)(C)N1C(=O)O)(C(C)C)C(C)C.
What is the InChIKey of (4S)-2,2-dimethyl-4-[2-tri(propan-2-yl)silylethynyl]-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is RIKJEHNDFRPRMK-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H31NO3Si/c1-12(2)22(13(3)4,14(5)6)10-9-15-11-21-17(7,8)18(15)16(19)20/h12-15H,11H2,1-8H3,(H,19,20)/t15-/m0/s1.
What are the key properties of (4S)-2,2-dimethyl-4-[2-tri(propan-2-yl)silylethynyl]-1,3-oxazolidine-3-carboxylic acid?
(4S)-2,2-dimethyl-4-[2-tri(propan-2-yl)silylethynyl]-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 325.53 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,2-dimethyl-4-[2-tri(propan-2-yl)silylethynyl]-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 174058758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).