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

C24H31NO3Si — CID 67538361

IUPAC(1S,4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESCC(C)(C)[Si](OC[C@@H]1C[C@@H]2C[C@@H]2CN1C(=O)O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H31NO3Si/c1-24(2,3)29(21-10-6-4-7-11-21,22-12-8-5-9-13-22)28-17-20-15-18-14-19(18)16-25(20)23(26)27/h4-13,18-20H,14-17H2,1-3H3,(H,26,27)/t18-,19+,20-/m0/s1
InChIKeyWZMARCQNGQKEJA-ZCNNSNEGSA-N
MW409.60 g/mol
LogP3.95
Rot. Bonds5

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

(1S,4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid (PubChem CID 67538361) has the molecular formula C24H31NO3Si and a molecular weight of 409.60 g/mol. Its IUPAC name is (1S,4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
PubChem CID67538361
Molecular FormulaC24H31NO3Si
Molecular Weight409.60 g/mol
Exact Mass409.21
IUPAC Name(1S,4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESCC(C)(C)[Si](OC[C@@H]1C[C@@H]2C[C@@H]2CN1C(=O)O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H31NO3Si/c1-24(2,3)29(21-10-6-4-7-11-21,22-12-8-5-9-13-22)28-17-20-15-18-14-19(18)16-25(20)23(26)27/h4-13,18-20H,14-17H2,1-3H3,(H,26,27)/t18-,19+,20-/m0/s1
InChIKeyWZMARCQNGQKEJA-ZCNNSNEGSA-N
XLogP3.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 53.95
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 (1S,4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
The IUPAC name of (1S,4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid (CID 67538361) is (1S,4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid.
What is the SMILES notation for (1S,4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
The canonical SMILES for (1S,4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid is CC(C)(C)[Si](OC[C@@H]1C[C@@H]2C[C@@H]2CN1C(=O)O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1S,4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
The InChIKey is WZMARCQNGQKEJA-ZCNNSNEGSA-N. The full InChI is InChI=1S/C24H31NO3Si/c1-24(2,3)29(21-10-6-4-7-11-21,22-12-8-5-9-13-22)28-17-20-15-18-14-19(18)16-25(20)23(26)27/h4-13,18-20H,14-17H2,1-3H3,(H,26,27)/t18-,19+,20-/m0/s1.
What are the key properties of (1S,4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid?
(1S,4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid has a molecular weight of 409.60 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-azabicyclo[4.1.0]heptane-3-carboxylic acid is sourced from PubChem (CID 67538361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).