4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-pyridin-3-yl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid

C27H37N3O4Si — CID 68925201

IUPAC4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-pyridin-3-yl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OCc1c(-c2cccnc2)ccc2c(CCC3CCN(C(=O)O)CC3)noc12
InChIInChI=1S/C27H37N3O4Si/c1-27(2,3)35(4,5)33-18-23-21(20-7-6-14-28-17-20)9-10-22-24(29-34-25(22)23)11-8-19-12-15-30(16-13-19)26(31)32/h6-7,9-10,14,17,19H,8,11-13,15-16,18H2,1-5H3,(H,31,32)
InChIKeyPGPXONULRNVCHJ-UHFFFAOYSA-N
MW495.70 g/mol
LogP6.73
Rot. Bonds7

About 4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-pyridin-3-yl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid

4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-pyridin-3-yl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid (PubChem CID 68925201) has the molecular formula C27H37N3O4Si and a molecular weight of 495.70 g/mol. Its IUPAC name is 4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-pyridin-3-yl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-pyridin-3-yl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
PubChem CID68925201
Molecular FormulaC27H37N3O4Si
Molecular Weight495.70 g/mol
Exact Mass495.26
IUPAC Name4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-pyridin-3-yl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
SMILESCC(C)(C)[Si](C)(C)OCc1c(-c2cccnc2)ccc2c(CCC3CCN(C(=O)O)CC3)noc12
InChIInChI=1S/C27H37N3O4Si/c1-27(2,3)35(4,5)33-18-23-21(20-7-6-14-28-17-20)9-10-22-24(29-34-25(22)23)11-8-19-12-15-30(16-13-19)26(31)32/h6-7,9-10,14,17,19H,8,11-13,15-16,18H2,1-5H3,(H,31,32)
InChIKeyPGPXONULRNVCHJ-UHFFFAOYSA-N
XLogP6.73
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.70
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-pyridin-3-yl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-pyridin-3-yl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid (CID 68925201) is 4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-pyridin-3-yl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-pyridin-3-yl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-pyridin-3-yl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid is CC(C)(C)[Si](C)(C)OCc1c(-c2cccnc2)ccc2c(CCC3CCN(C(=O)O)CC3)noc12.
What is the InChIKey of 4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-pyridin-3-yl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?
The InChIKey is PGPXONULRNVCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4Si/c1-27(2,3)35(4,5)33-18-23-21(20-7-6-14-28-17-20)9-10-22-24(29-34-25(22)23)11-8-19-12-15-30(16-13-19)26(31)32/h6-7,9-10,14,17,19H,8,11-13,15-16,18H2,1-5H3,(H,31,32).
What are the key properties of 4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-pyridin-3-yl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?
4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-pyridin-3-yl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid has a molecular weight of 495.70 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[7-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-pyridin-3-yl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68925201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).