4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-ylmethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate

C24H31NO3 — CID 129087356

IUPAC4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-ylmethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)OCC2CC3CC2C2CC4OC4C32)c1
InChIInChI=1S/C24H31NO3/c1-13(2)14-6-5-7-17(9-14)24(3,4)25-23(26)27-12-16-8-15-10-18(16)19-11-20-22(28-20)21(15)19/h5-7,9,15-16,18-22H,1,8,10-12H2,2-4H3,(H,25,26)
InChIKeyKSRHCDRNYYVPDQ-UHFFFAOYSA-N
MW381.52 g/mol
LogP4.74
Rot. Bonds5

About 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-ylmethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate

4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-ylmethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate (PubChem CID 129087356) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-ylmethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Name4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-ylmethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
PubChem CID129087356
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-ylmethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
SMILESC=C(C)c1cccc(C(C)(C)NC(=O)OCC2CC3CC2C2CC4OC4C32)c1
InChIInChI=1S/C24H31NO3/c1-13(2)14-6-5-7-17(9-14)24(3,4)25-23(26)27-12-16-8-15-10-18(16)19-11-20-22(28-20)21(15)19/h5-7,9,15-16,18-22H,1,8,10-12H2,2-4H3,(H,25,26)
InChIKeyKSRHCDRNYYVPDQ-UHFFFAOYSA-N
XLogP4.74
TPSA50.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.74
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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Related Compounds

3-oxatricyclo[3.2.1.02,4]octan-6-yl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 21305634
3-oxatricyclo[3.2.1.02,4]octan-6-ylmethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 21305635
[8-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 21359103
[8-[2-(4-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 53800715
[8-[2-(4-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxymethyl]-4-tricyclo[5.2.1.02,6]decanyl]methyl N-[2-(4-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 54265170
[8-[2-(4-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxymethyl]-1-tricyclo[5.2.1.02,6]decanyl]methyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 57107404
[8-[2-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamoyloxy]-4-tricyclo[5.2.1.02,6]decanyl]methyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 59124408
[4-(hydroxymethyl)-8-tricyclo[5.2.1.02,6]decanyl]methyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 68382720
[(7S)-4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl]methyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 129087359
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
4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-ylmethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
CID 132198620
2-[(11S)-11-methyl-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 132198634

Frequently Asked Questions

What is the IUPAC name of 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-ylmethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?
The IUPAC name of 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-ylmethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate (CID 129087356) is 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-ylmethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate.
What is the SMILES notation for 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-ylmethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?
The canonical SMILES for 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-ylmethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate is C=C(C)c1cccc(C(C)(C)NC(=O)OCC2CC3CC2C2CC4OC4C32)c1.
What is the InChIKey of 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-ylmethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?
The InChIKey is KSRHCDRNYYVPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3/c1-13(2)14-6-5-7-17(9-14)24(3,4)25-23(26)27-12-16-8-15-10-18(16)19-11-20-22(28-20)21(15)19/h5-7,9,15-16,18-22H,1,8,10-12H2,2-4H3,(H,25,26).
What are the key properties of 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-ylmethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?
4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-ylmethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate has a molecular weight of 381.52 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxatetracyclo[6.2.1.02,7.03,5]undecan-9-ylmethyl N-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 129087356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).