(1S,4R)-1-(4-ethylpiperazine-1-carbonyl)-3,3-dimethylbicyclo[2.2.1]heptan-2-one

C16H26N2O2 — CID 50898143

IUPAC(1S,4R)-1-(4-ethylpiperazine-1-carbonyl)-3,3-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCCN1CCN(C(=O)[C@@]23CC[C@H](C2)C(C)(C)C3=O)CC1
InChIInChI=1S/C16H26N2O2/c1-4-17-7-9-18(10-8-17)14(20)16-6-5-12(11-16)15(2,3)13(16)19/h12H,4-11H2,1-3H3/t12-,16+/m1/s1
InChIKeyVFJJJVGGFJRUCE-WBMJQRKESA-N
MW278.40 g/mol
LogP1.55
Rot. Bonds2

About (1S,4R)-1-(4-ethylpiperazine-1-carbonyl)-3,3-dimethylbicyclo[2.2.1]heptan-2-one

(1S,4R)-1-(4-ethylpiperazine-1-carbonyl)-3,3-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 50898143) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is (1S,4R)-1-(4-ethylpiperazine-1-carbonyl)-3,3-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4R)-1-(4-ethylpiperazine-1-carbonyl)-3,3-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID50898143
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name(1S,4R)-1-(4-ethylpiperazine-1-carbonyl)-3,3-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCCN1CCN(C(=O)[C@@]23CC[C@H](C2)C(C)(C)C3=O)CC1
InChIInChI=1S/C16H26N2O2/c1-4-17-7-9-18(10-8-17)14(20)16-6-5-12(11-16)15(2,3)13(16)19/h12H,4-11H2,1-3H3/t12-,16+/m1/s1
InChIKeyVFJJJVGGFJRUCE-WBMJQRKESA-N
XLogP1.55
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(1S,4R)-3,3-dimethyl-1-(piperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
CID 98468531
ethyl 4-(3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl)piperazine-1-carboxylate
CID 19245320
(1S,4R)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid
CID 50897820
1-(4-ethylpiperazine-1-carbonyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
CID 18834388
(2-amino-1-methylcyclopentyl)-(4-ethylpiperazin-1-yl)methanone
CID 82765902
(1S,3R,4R)-3-bromo-4-(4-ethylpiperazine-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 11863746
(1S,3R,4S)-3-bromo-4-(4-ethylpiperazine-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98146042
[(1S,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 95142556
(1R,4S)-N-benzyl-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6562236
(1S,4R)-N-benzyl-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 50897670
[4-[(1R,4R)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 51592613
(4-ethylpiperazin-1-yl)-(3-methylpyrrolidin-3-yl)methanone
CID 63138776

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1-(4-ethylpiperazine-1-carbonyl)-3,3-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4R)-1-(4-ethylpiperazine-1-carbonyl)-3,3-dimethylbicyclo[2.2.1]heptan-2-one (CID 50898143) is (1S,4R)-1-(4-ethylpiperazine-1-carbonyl)-3,3-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4R)-1-(4-ethylpiperazine-1-carbonyl)-3,3-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4R)-1-(4-ethylpiperazine-1-carbonyl)-3,3-dimethylbicyclo[2.2.1]heptan-2-one is CCN1CCN(C(=O)[C@@]23CC[C@H](C2)C(C)(C)C3=O)CC1.
What is the InChIKey of (1S,4R)-1-(4-ethylpiperazine-1-carbonyl)-3,3-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is VFJJJVGGFJRUCE-WBMJQRKESA-N. The full InChI is InChI=1S/C16H26N2O2/c1-4-17-7-9-18(10-8-17)14(20)16-6-5-12(11-16)15(2,3)13(16)19/h12H,4-11H2,1-3H3/t12-,16+/m1/s1.
What are the key properties of (1S,4R)-1-(4-ethylpiperazine-1-carbonyl)-3,3-dimethylbicyclo[2.2.1]heptan-2-one?
(1S,4R)-1-(4-ethylpiperazine-1-carbonyl)-3,3-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 278.40 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1-(4-ethylpiperazine-1-carbonyl)-3,3-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 50898143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).