2-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl)ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate

C25H33NO3 — CID 129088443

IUPAC2-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl)ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)OCCC2CC3CC2C2C3CC3OC32)c1
InChIInChI=1S/C25H33NO3/c1-14(2)15-6-5-7-18(11-15)25(3,4)26-24(27)28-9-8-16-10-17-12-19(16)22-20(17)13-21-23(22)29-21/h5-7,11,16-17,19-23H,1,8-10,12-13H2,2-4H3,(H,26,27)
InChIKeyMOSPCWNNJVPOCX-UHFFFAOYSA-N
MW395.54 g/mol
LogP5.13
Rot. Bonds6

About 2-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl)ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate

2-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl)ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate (PubChem CID 129088443) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is 2-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl)ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Name2-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl)ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
PubChem CID129088443
Molecular FormulaC25H33NO3
Molecular Weight395.54 g/mol
Exact Mass395.25
IUPAC Name2-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl)ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)OCCC2CC3CC2C2C3CC3OC32)c1
InChIInChI=1S/C25H33NO3/c1-14(2)15-6-5-7-18(11-15)25(3,4)26-24(27)28-9-8-16-10-17-12-19(16)22-20(17)13-21-23(22)29-21/h5-7,11,16-17,19-23H,1,8-10,12-13H2,2-4H3,(H,26,27)
InChIKeyMOSPCWNNJVPOCX-UHFFFAOYSA-N
XLogP5.13
TPSA50.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.54
LogP ≤ 55.13
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 2-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl)ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?
The IUPAC name of 2-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl)ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate (CID 129088443) is 2-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl)ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate.
What is the SMILES notation for 2-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl)ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?
The canonical SMILES for 2-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl)ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate is C=C(C)c1cccc(C(C)(C)NC(=O)OCCC2CC3CC2C2C3CC3OC32)c1.
What is the InChIKey of 2-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl)ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?
The InChIKey is MOSPCWNNJVPOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO3/c1-14(2)15-6-5-7-18(11-15)25(3,4)26-24(27)28-9-8-16-10-17-12-19(16)22-20(17)13-21-23(22)29-21/h5-7,11,16-17,19-23H,1,8-10,12-13H2,2-4H3,(H,26,27).
What are the key properties of 2-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl)ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?
2-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl)ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate has a molecular weight of 395.54 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl)ethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 129088443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).