3-oxatricyclo[3.2.1.02,4]octan-6-ylmethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate

C21H27NO3 — CID 21305635

IUPAC3-oxatricyclo[3.2.1.02,4]octan-6-ylmethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)OCC2CC3CC2C2OC32)c1
InChIInChI=1S/C21H27NO3/c1-12(2)13-6-5-7-16(9-13)21(3,4)22-20(23)24-11-15-8-14-10-17(15)19-18(14)25-19/h5-7,9,14-15,17-19H,1,8,10-11H2,2-4H3,(H,22,23)
InChIKeyDFKLFTCSFKKGDE-UHFFFAOYSA-N
MW341.45 g/mol
LogP4.10
Rot. Bonds5

About 3-oxatricyclo[3.2.1.02,4]octan-6-ylmethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate

3-oxatricyclo[3.2.1.02,4]octan-6-ylmethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate (PubChem CID 21305635) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 3-oxatricyclo[3.2.1.02,4]octan-6-ylmethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Name3-oxatricyclo[3.2.1.02,4]octan-6-ylmethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
PubChem CID21305635
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name3-oxatricyclo[3.2.1.02,4]octan-6-ylmethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)OCC2CC3CC2C2OC32)c1
InChIInChI=1S/C21H27NO3/c1-12(2)13-6-5-7-16(9-13)21(3,4)22-20(23)24-11-15-8-14-10-17(15)19-18(14)25-19/h5-7,9,14-15,17-19H,1,8,10-11H2,2-4H3,(H,22,23)
InChIKeyDFKLFTCSFKKGDE-UHFFFAOYSA-N
XLogP4.10
TPSA50.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxatricyclo[3.2.1.02,4]octan-6-ylmethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?
The IUPAC name of 3-oxatricyclo[3.2.1.02,4]octan-6-ylmethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate (CID 21305635) is 3-oxatricyclo[3.2.1.02,4]octan-6-ylmethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate.
What is the SMILES notation for 3-oxatricyclo[3.2.1.02,4]octan-6-ylmethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?
The canonical SMILES for 3-oxatricyclo[3.2.1.02,4]octan-6-ylmethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate is C=C(C)c1cccc(C(C)(C)NC(=O)OCC2CC3CC2C2OC32)c1.
What is the InChIKey of 3-oxatricyclo[3.2.1.02,4]octan-6-ylmethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?
The InChIKey is DFKLFTCSFKKGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-12(2)13-6-5-7-16(9-13)21(3,4)22-20(23)24-11-15-8-14-10-17(15)19-18(14)25-19/h5-7,9,14-15,17-19H,1,8,10-11H2,2-4H3,(H,22,23).
What are the key properties of 3-oxatricyclo[3.2.1.02,4]octan-6-ylmethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?
3-oxatricyclo[3.2.1.02,4]octan-6-ylmethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate has a molecular weight of 341.45 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxatricyclo[3.2.1.02,4]octan-6-ylmethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 21305635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).