tert-butyl [1,1,1-trifluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yl] carbonate

C20H29F3O3 — CID 22976684

IUPACtert-butyl [1,1,1-trifluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yl] carbonate
SMILESCC(C)(C)OC(=O)OC(CC1CC2CC1C1C3CCC(C3)C21)C(F)(F)F
InChIInChI=1S/C20H29F3O3/c1-19(2,3)26-18(24)25-15(20(21,22)23)9-12-7-13-8-14(12)17-11-5-4-10(6-11)16(13)17/h10-17H,4-9H2,1-3H3
InChIKeyREUUCJXEVMQJQK-UHFFFAOYSA-N
MW374.44 g/mol
LogP5.58
Rot. Bonds3

About tert-butyl [1,1,1-trifluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yl] carbonate

tert-butyl [1,1,1-trifluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yl] carbonate (PubChem CID 22976684) has the molecular formula C20H29F3O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is tert-butyl [1,1,1-trifluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [1,1,1-trifluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yl] carbonate
PubChem CID22976684
Molecular FormulaC20H29F3O3
Molecular Weight374.44 g/mol
Exact Mass374.21
IUPAC Nametert-butyl [1,1,1-trifluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yl] carbonate
SMILESCC(C)(C)OC(=O)OC(CC1CC2CC1C1C3CCC(C3)C21)C(F)(F)F
InChIInChI=1S/C20H29F3O3/c1-19(2,3)26-18(24)25-15(20(21,22)23)9-12-7-13-8-14(12)17-11-5-4-10(6-11)16(13)17/h10-17H,4-9H2,1-3H3
InChIKeyREUUCJXEVMQJQK-UHFFFAOYSA-N
XLogP5.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.44
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [1,1,1-trifluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yl] carbonate?
The IUPAC name of tert-butyl [1,1,1-trifluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yl] carbonate (CID 22976684) is tert-butyl [1,1,1-trifluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yl] carbonate.
What is the SMILES notation for tert-butyl [1,1,1-trifluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yl] carbonate?
The canonical SMILES for tert-butyl [1,1,1-trifluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yl] carbonate is CC(C)(C)OC(=O)OC(CC1CC2CC1C1C3CCC(C3)C21)C(F)(F)F.
What is the InChIKey of tert-butyl [1,1,1-trifluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yl] carbonate?
The InChIKey is REUUCJXEVMQJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3O3/c1-19(2,3)26-18(24)25-15(20(21,22)23)9-12-7-13-8-14(12)17-11-5-4-10(6-11)16(13)17/h10-17H,4-9H2,1-3H3.
What are the key properties of tert-butyl [1,1,1-trifluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yl] carbonate?
tert-butyl [1,1,1-trifluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yl] carbonate has a molecular weight of 374.44 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [1,1,1-trifluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-yl] carbonate is sourced from PubChem (CID 22976684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).