tert-butyl 2-[1-(dibenzylamino)cyclohexyl]oxyacetate

C26H35NO3 — CID 174765058

IUPACtert-butyl 2-[1-(dibenzylamino)cyclohexyl]oxyacetate
SMILESCC(C)(C)OC(=O)COC1(N(Cc2ccccc2)Cc2ccccc2)CCCCC1
InChIInChI=1S/C26H35NO3/c1-25(2,3)30-24(28)21-29-26(17-11-6-12-18-26)27(19-22-13-7-4-8-14-22)20-23-15-9-5-10-16-23/h4-5,7-10,13-16H,6,11-12,17-21H2,1-3H3
InChIKeyMDWDLVPITWJXAQ-UHFFFAOYSA-N
MW409.57 g/mol
LogP5.71
Rot. Bonds8

About tert-butyl 2-[1-(dibenzylamino)cyclohexyl]oxyacetate

tert-butyl 2-[1-(dibenzylamino)cyclohexyl]oxyacetate (PubChem CID 174765058) has the molecular formula C26H35NO3 and a molecular weight of 409.57 g/mol. Its IUPAC name is tert-butyl 2-[1-(dibenzylamino)cyclohexyl]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[1-(dibenzylamino)cyclohexyl]oxyacetate
PubChem CID174765058
Molecular FormulaC26H35NO3
Molecular Weight409.57 g/mol
Exact Mass409.26
IUPAC Nametert-butyl 2-[1-(dibenzylamino)cyclohexyl]oxyacetate
SMILESCC(C)(C)OC(=O)COC1(N(Cc2ccccc2)Cc2ccccc2)CCCCC1
InChIInChI=1S/C26H35NO3/c1-25(2,3)30-24(28)21-29-26(17-11-6-12-18-26)27(19-22-13-7-4-8-14-22)20-23-15-9-5-10-16-23/h4-5,7-10,13-16H,6,11-12,17-21H2,1-3H3
InChIKeyMDWDLVPITWJXAQ-UHFFFAOYSA-N
XLogP5.71
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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[(1R)-1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclobutanecarbonyl]amino]-2-phenylethyl]boronic acid
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tert-butyl 1-[(2-oxo-2-phenylmethoxyethyl)amino]cyclohexane-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(dibenzylamino)cyclohexyl]oxyacetate?
The IUPAC name of tert-butyl 2-[1-(dibenzylamino)cyclohexyl]oxyacetate (CID 174765058) is tert-butyl 2-[1-(dibenzylamino)cyclohexyl]oxyacetate.
What is the SMILES notation for tert-butyl 2-[1-(dibenzylamino)cyclohexyl]oxyacetate?
The canonical SMILES for tert-butyl 2-[1-(dibenzylamino)cyclohexyl]oxyacetate is CC(C)(C)OC(=O)COC1(N(Cc2ccccc2)Cc2ccccc2)CCCCC1.
What is the InChIKey of tert-butyl 2-[1-(dibenzylamino)cyclohexyl]oxyacetate?
The InChIKey is MDWDLVPITWJXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO3/c1-25(2,3)30-24(28)21-29-26(17-11-6-12-18-26)27(19-22-13-7-4-8-14-22)20-23-15-9-5-10-16-23/h4-5,7-10,13-16H,6,11-12,17-21H2,1-3H3.
What are the key properties of tert-butyl 2-[1-(dibenzylamino)cyclohexyl]oxyacetate?
tert-butyl 2-[1-(dibenzylamino)cyclohexyl]oxyacetate has a molecular weight of 409.57 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(dibenzylamino)cyclohexyl]oxyacetate is sourced from PubChem (CID 174765058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).