(1R,4S,6R)-1-tert-butyl-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid

C29H41NO3Si — CID 66742013

IUPAC(1R,4S,6R)-1-tert-butyl-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESCC(C)(C)[C@@]12C[C@@H]1C[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N(C(=O)O)C2
InChIInChI=1S/C29H41NO3Si/c1-27(2,3)29-20-22(29)19-23(30(21-29)26(31)32)17-18-33-34(28(4,5)6,24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-16,22-23H,17-21H2,1-6H3,(H,31,32)/t22-,23+,29+/m0/s1
InChIKeyKNXBKQRFXYGWKW-QFWOEDSFSA-N
MW479.74 g/mol
LogP5.76
Rot. Bonds6

About (1R,4S,6R)-1-tert-butyl-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid

(1R,4S,6R)-1-tert-butyl-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid (PubChem CID 66742013) has the molecular formula C29H41NO3Si and a molecular weight of 479.74 g/mol. Its IUPAC name is (1R,4S,6R)-1-tert-butyl-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,4S,6R)-1-tert-butyl-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
PubChem CID66742013
Molecular FormulaC29H41NO3Si
Molecular Weight479.74 g/mol
Exact Mass479.29
IUPAC Name(1R,4S,6R)-1-tert-butyl-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESCC(C)(C)[C@@]12C[C@@H]1C[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N(C(=O)O)C2
InChIInChI=1S/C29H41NO3Si/c1-27(2,3)29-20-22(29)19-23(30(21-29)26(31)32)17-18-33-34(28(4,5)6,24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-16,22-23H,17-21H2,1-6H3,(H,31,32)/t22-,23+,29+/m0/s1
InChIKeyKNXBKQRFXYGWKW-QFWOEDSFSA-N
XLogP5.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.74
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1R,4S,6R)-1-tert-butyl-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
The IUPAC name of (1R,4S,6R)-1-tert-butyl-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid (CID 66742013) is (1R,4S,6R)-1-tert-butyl-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid.
What is the SMILES notation for (1R,4S,6R)-1-tert-butyl-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
The canonical SMILES for (1R,4S,6R)-1-tert-butyl-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid is CC(C)(C)[C@@]12C[C@@H]1C[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N(C(=O)O)C2.
What is the InChIKey of (1R,4S,6R)-1-tert-butyl-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
The InChIKey is KNXBKQRFXYGWKW-QFWOEDSFSA-N. The full InChI is InChI=1S/C29H41NO3Si/c1-27(2,3)29-20-22(29)19-23(30(21-29)26(31)32)17-18-33-34(28(4,5)6,24-13-9-7-10-14-24)25-15-11-8-12-16-25/h7-16,22-23H,17-21H2,1-6H3,(H,31,32)/t22-,23+,29+/m0/s1.
What are the key properties of (1R,4S,6R)-1-tert-butyl-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
(1R,4S,6R)-1-tert-butyl-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid has a molecular weight of 479.74 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6R)-1-tert-butyl-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid is sourced from PubChem (CID 66742013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).