tert-butyl N-(2-methylprop-2-enoyl)-N-(3,4,4-trimethyl-2-methylidenecyclohexyl)carbamate

C19H31NO3 — CID 141468027

IUPACtert-butyl N-(2-methylprop-2-enoyl)-N-(3,4,4-trimethyl-2-methylidenecyclohexyl)carbamate
SMILESC=C(C)C(=O)N(C(=O)OC(C)(C)C)C1CCC(C)(C)C(C)C1=C
InChIInChI=1S/C19H31NO3/c1-12(2)16(21)20(17(22)23-18(5,6)7)15-10-11-19(8,9)14(4)13(15)3/h14-15H,1,3,10-11H2,2,4-9H3
InChIKeyDQFBIRFPDRFSGS-UHFFFAOYSA-N
MW321.46 g/mol
LogP4.71
Rot. Bonds2

About tert-butyl N-(2-methylprop-2-enoyl)-N-(3,4,4-trimethyl-2-methylidenecyclohexyl)carbamate

tert-butyl N-(2-methylprop-2-enoyl)-N-(3,4,4-trimethyl-2-methylidenecyclohexyl)carbamate (PubChem CID 141468027) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is tert-butyl N-(2-methylprop-2-enoyl)-N-(3,4,4-trimethyl-2-methylidenecyclohexyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-methylprop-2-enoyl)-N-(3,4,4-trimethyl-2-methylidenecyclohexyl)carbamate
PubChem CID141468027
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Nametert-butyl N-(2-methylprop-2-enoyl)-N-(3,4,4-trimethyl-2-methylidenecyclohexyl)carbamate
SMILESC=C(C)C(=O)N(C(=O)OC(C)(C)C)C1CCC(C)(C)C(C)C1=C
InChIInChI=1S/C19H31NO3/c1-12(2)16(21)20(17(22)23-18(5,6)7)15-10-11-19(8,9)14(4)13(15)3/h14-15H,1,3,10-11H2,2,4-9H3
InChIKeyDQFBIRFPDRFSGS-UHFFFAOYSA-N
XLogP4.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-methylprop-2-enoyl)-N-(3,4,4-trimethyl-2-methylidenecyclohexyl)carbamate?
The IUPAC name of tert-butyl N-(2-methylprop-2-enoyl)-N-(3,4,4-trimethyl-2-methylidenecyclohexyl)carbamate (CID 141468027) is tert-butyl N-(2-methylprop-2-enoyl)-N-(3,4,4-trimethyl-2-methylidenecyclohexyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-methylprop-2-enoyl)-N-(3,4,4-trimethyl-2-methylidenecyclohexyl)carbamate?
The canonical SMILES for tert-butyl N-(2-methylprop-2-enoyl)-N-(3,4,4-trimethyl-2-methylidenecyclohexyl)carbamate is C=C(C)C(=O)N(C(=O)OC(C)(C)C)C1CCC(C)(C)C(C)C1=C.
What is the InChIKey of tert-butyl N-(2-methylprop-2-enoyl)-N-(3,4,4-trimethyl-2-methylidenecyclohexyl)carbamate?
The InChIKey is DQFBIRFPDRFSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO3/c1-12(2)16(21)20(17(22)23-18(5,6)7)15-10-11-19(8,9)14(4)13(15)3/h14-15H,1,3,10-11H2,2,4-9H3.
What are the key properties of tert-butyl N-(2-methylprop-2-enoyl)-N-(3,4,4-trimethyl-2-methylidenecyclohexyl)carbamate?
tert-butyl N-(2-methylprop-2-enoyl)-N-(3,4,4-trimethyl-2-methylidenecyclohexyl)carbamate has a molecular weight of 321.46 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-methylprop-2-enoyl)-N-(3,4,4-trimethyl-2-methylidenecyclohexyl)carbamate is sourced from PubChem (CID 141468027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).