[1,7,7-trimethyl-3-(phenylcarbamoyloxy)-2-bicyclo[2.2.1]heptanyl] propanoate

C20H27NO4 — CID 546314

IUPAC[1,7,7-trimethyl-3-(phenylcarbamoyloxy)-2-bicyclo[2.2.1]heptanyl] propanoate
SMILESCCC(=O)OC1C(OC(=O)Nc2ccccc2)C2CCC1(C)C2(C)C
InChIInChI=1S/C20H27NO4/c1-5-15(22)24-17-16(14-11-12-20(17,4)19(14,2)3)25-18(23)21-13-9-7-6-8-10-13/h6-10,14,16-17H,5,11-12H2,1-4H3,(H,21,23)
InChIKeySIXDCYLRKBIBFF-UHFFFAOYSA-N
MW345.44 g/mol
LogP4.38
Rot. Bonds4

About [1,7,7-trimethyl-3-(phenylcarbamoyloxy)-2-bicyclo[2.2.1]heptanyl] propanoate

[1,7,7-trimethyl-3-(phenylcarbamoyloxy)-2-bicyclo[2.2.1]heptanyl] propanoate (PubChem CID 546314) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is [1,7,7-trimethyl-3-(phenylcarbamoyloxy)-2-bicyclo[2.2.1]heptanyl] propanoate.

Molecular Properties

Compound Name[1,7,7-trimethyl-3-(phenylcarbamoyloxy)-2-bicyclo[2.2.1]heptanyl] propanoate
PubChem CID546314
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name[1,7,7-trimethyl-3-(phenylcarbamoyloxy)-2-bicyclo[2.2.1]heptanyl] propanoate
SMILESCCC(=O)OC1C(OC(=O)Nc2ccccc2)C2CCC1(C)C2(C)C
InChIInChI=1S/C20H27NO4/c1-5-15(22)24-17-16(14-11-12-20(17,4)19(14,2)3)25-18(23)21-13-9-7-6-8-10-13/h6-10,14,16-17H,5,11-12H2,1-4H3,(H,21,23)
InChIKeySIXDCYLRKBIBFF-UHFFFAOYSA-N
XLogP4.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1,7,7-trimethyl-3-(phenylcarbamoyloxy)-2-bicyclo[2.2.1]heptanyl] propanoate?
The IUPAC name of [1,7,7-trimethyl-3-(phenylcarbamoyloxy)-2-bicyclo[2.2.1]heptanyl] propanoate (CID 546314) is [1,7,7-trimethyl-3-(phenylcarbamoyloxy)-2-bicyclo[2.2.1]heptanyl] propanoate.
What is the SMILES notation for [1,7,7-trimethyl-3-(phenylcarbamoyloxy)-2-bicyclo[2.2.1]heptanyl] propanoate?
The canonical SMILES for [1,7,7-trimethyl-3-(phenylcarbamoyloxy)-2-bicyclo[2.2.1]heptanyl] propanoate is CCC(=O)OC1C(OC(=O)Nc2ccccc2)C2CCC1(C)C2(C)C.
What is the InChIKey of [1,7,7-trimethyl-3-(phenylcarbamoyloxy)-2-bicyclo[2.2.1]heptanyl] propanoate?
The InChIKey is SIXDCYLRKBIBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-5-15(22)24-17-16(14-11-12-20(17,4)19(14,2)3)25-18(23)21-13-9-7-6-8-10-13/h6-10,14,16-17H,5,11-12H2,1-4H3,(H,21,23).
What are the key properties of [1,7,7-trimethyl-3-(phenylcarbamoyloxy)-2-bicyclo[2.2.1]heptanyl] propanoate?
[1,7,7-trimethyl-3-(phenylcarbamoyloxy)-2-bicyclo[2.2.1]heptanyl] propanoate has a molecular weight of 345.44 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,7,7-trimethyl-3-(phenylcarbamoyloxy)-2-bicyclo[2.2.1]heptanyl] propanoate is sourced from PubChem (CID 546314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).