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

C20H25NO3 — CID 21305634

IUPAC3-oxatricyclo[3.2.1.02,4]octan-6-yl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)OC2CC3CC2C2OC32)c1
InChIInChI=1S/C20H25NO3/c1-11(2)12-6-5-7-14(8-12)20(3,4)21-19(22)23-16-10-13-9-15(16)18-17(13)24-18/h5-8,13,15-18H,1,9-10H2,2-4H3,(H,21,22)
InChIKeyARAXWSVBGHFVNI-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.86
Rot. Bonds4

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

3-oxatricyclo[3.2.1.02,4]octan-6-yl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate (PubChem CID 21305634) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 3-oxatricyclo[3.2.1.02,4]octan-6-yl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Name3-oxatricyclo[3.2.1.02,4]octan-6-yl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
PubChem CID21305634
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name3-oxatricyclo[3.2.1.02,4]octan-6-yl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)OC2CC3CC2C2OC32)c1
InChIInChI=1S/C20H25NO3/c1-11(2)12-6-5-7-14(8-12)20(3,4)21-19(22)23-16-10-13-9-15(16)18-17(13)24-18/h5-8,13,15-18H,1,9-10H2,2-4H3,(H,21,22)
InChIKeyARAXWSVBGHFVNI-UHFFFAOYSA-N
XLogP3.86
TPSA50.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.86
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-yl 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-yl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate (CID 21305634) is 3-oxatricyclo[3.2.1.02,4]octan-6-yl 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-yl 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-yl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate is C=C(C)c1cccc(C(C)(C)NC(=O)OC2CC3CC2C2OC32)c1.
What is the InChIKey of 3-oxatricyclo[3.2.1.02,4]octan-6-yl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?
The InChIKey is ARAXWSVBGHFVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-11(2)12-6-5-7-14(8-12)20(3,4)21-19(22)23-16-10-13-9-15(16)18-17(13)24-18/h5-8,13,15-18H,1,9-10H2,2-4H3,(H,21,22).
What are the key properties of 3-oxatricyclo[3.2.1.02,4]octan-6-yl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?
3-oxatricyclo[3.2.1.02,4]octan-6-yl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate has a molecular weight of 327.42 g/mol, XLogP of 3.86, 4 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-yl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 21305634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).