ethyl 4-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)piperazine-1-carboxylate

C18H28N2O3 — CID 19245320

IUPACethyl 4-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)piperazine-1-carboxylate
SMILESC=C1C2(C(=O)N3CCN(C(=O)OCC)CC3)CCC(C2)C1(C)C
InChIInChI=1S/C18H28N2O3/c1-5-23-16(22)20-10-8-19(9-11-20)15(21)18-7-6-14(12-18)17(3,4)13(18)2/h14H,2,5-12H2,1,3-4H3
InChIKeyWNQZBAXENNDXGQ-UHFFFAOYSA-N
MW320.43 g/mol
LogP2.67
Rot. Bonds2

About ethyl 4-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)piperazine-1-carboxylate

ethyl 4-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)piperazine-1-carboxylate (PubChem CID 19245320) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is ethyl 4-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)piperazine-1-carboxylate
PubChem CID19245320
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Nameethyl 4-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)piperazine-1-carboxylate
SMILESC=C1C2(C(=O)N3CCN(C(=O)OCC)CC3)CCC(C2)C1(C)C
InChIInChI=1S/C18H28N2O3/c1-5-23-16(22)20-10-8-19(9-11-20)15(21)18-7-6-14(12-18)17(3,4)13(18)2/h14H,2,5-12H2,1,3-4H3
InChIKeyWNQZBAXENNDXGQ-UHFFFAOYSA-N
XLogP2.67
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]methanone
CID 98298028
[4-[(1R,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 51592613
[(1R,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 98138309
(1S,4R)-1-(4-ethylpiperazine-1-carbonyl)-3,3-dimethylbicyclo[2.2.1]heptan-2-one
CID 50898143
(1R,4S)-N'-[(1S,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbohydrazide
CID 99639953
(1R,4S)-N-hydroxy-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
CID 99983687
(1R,4R)-N-(3,5-dimethylphenyl)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxamide
CID 830300
[3-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl] 3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylate
CID 4861784
ethyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 70795313
ethyl 4-(cyclopropanecarbonyl)piperazine-1-carboxylate
CID 30148055
ethyl 4-[1-(cyclopentylcarbamoyl)cyclopropanecarbonyl]piperazine-1-carboxylate
CID 108971804
methyl 2-[[(1S,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate
CID 50903596

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)piperazine-1-carboxylate (CID 19245320) is ethyl 4-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)piperazine-1-carboxylate is C=C1C2(C(=O)N3CCN(C(=O)OCC)CC3)CCC(C2)C1(C)C.
What is the InChIKey of ethyl 4-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)piperazine-1-carboxylate?
The InChIKey is WNQZBAXENNDXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-5-23-16(22)20-10-8-19(9-11-20)15(21)18-7-6-14(12-18)17(3,4)13(18)2/h14H,2,5-12H2,1,3-4H3.
What are the key properties of ethyl 4-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)piperazine-1-carboxylate?
ethyl 4-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)piperazine-1-carboxylate has a molecular weight of 320.43 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 19245320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).