7,9-dimethyl-3-oxatricyclo[4.3.0.02,4]nonane;ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate

C25H37NO3 — CID 145410152

IUPAC7,9-dimethyl-3-oxatricyclo[4.3.0.02,4]nonane;ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)OCC)c1.CC1CC(C)C2C1CC1OC12
InChIInChI=1S/C15H21NO2.C10H16O/c1-6-18-14(17)16-15(4,5)13-9-7-8-12(10-13)11(2)3;1-5-3-6(2)9-7(5)4-8-10(9)11-8/h7-10H,2,6H2,1,3-5H3,(H,16,17);5-10H,3-4H2,1-2H3
InChIKeyRIWMERJEAFFQGM-UHFFFAOYSA-N
MW399.58 g/mol
LogP5.77
Rot. Bonds4

About 7,9-dimethyl-3-oxatricyclo[4.3.0.02,4]nonane;ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate

7,9-dimethyl-3-oxatricyclo[4.3.0.02,4]nonane;ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate (PubChem CID 145410152) has the molecular formula C25H37NO3 and a molecular weight of 399.58 g/mol. Its IUPAC name is 7,9-dimethyl-3-oxatricyclo[4.3.0.02,4]nonane;ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Name7,9-dimethyl-3-oxatricyclo[4.3.0.02,4]nonane;ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
PubChem CID145410152
Molecular FormulaC25H37NO3
Molecular Weight399.58 g/mol
Exact Mass399.28
IUPAC Name7,9-dimethyl-3-oxatricyclo[4.3.0.02,4]nonane;ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)OCC)c1.CC1CC(C)C2C1CC1OC12
InChIInChI=1S/C15H21NO2.C10H16O/c1-6-18-14(17)16-15(4,5)13-9-7-8-12(10-13)11(2)3;1-5-3-6(2)9-7(5)4-8-10(9)11-8/h7-10H,2,6H2,1,3-5H3,(H,16,17);5-10H,3-4H2,1-2H3
InChIKeyRIWMERJEAFFQGM-UHFFFAOYSA-N
XLogP5.77
TPSA50.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 55.77
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 7,9-dimethyl-3-oxatricyclo[4.3.0.02,4]nonane;ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?
The IUPAC name of 7,9-dimethyl-3-oxatricyclo[4.3.0.02,4]nonane;ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate (CID 145410152) is 7,9-dimethyl-3-oxatricyclo[4.3.0.02,4]nonane;ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate.
What is the SMILES notation for 7,9-dimethyl-3-oxatricyclo[4.3.0.02,4]nonane;ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?
The canonical SMILES for 7,9-dimethyl-3-oxatricyclo[4.3.0.02,4]nonane;ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate is C=C(C)c1cccc(C(C)(C)NC(=O)OCC)c1.CC1CC(C)C2C1CC1OC12.
What is the InChIKey of 7,9-dimethyl-3-oxatricyclo[4.3.0.02,4]nonane;ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?
The InChIKey is RIWMERJEAFFQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2.C10H16O/c1-6-18-14(17)16-15(4,5)13-9-7-8-12(10-13)11(2)3;1-5-3-6(2)9-7(5)4-8-10(9)11-8/h7-10H,2,6H2,1,3-5H3,(H,16,17);5-10H,3-4H2,1-2H3.
What are the key properties of 7,9-dimethyl-3-oxatricyclo[4.3.0.02,4]nonane;ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?
7,9-dimethyl-3-oxatricyclo[4.3.0.02,4]nonane;ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate has a molecular weight of 399.58 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dimethyl-3-oxatricyclo[4.3.0.02,4]nonane;ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 145410152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).