(1S,3R,4S)-3-bromo-4-(4-ethylpiperazine-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C17H27BrN2O2 — CID 98146042

IUPAC(1S,3R,4S)-3-bromo-4-(4-ethylpiperazine-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCCN1CCN(C(=O)[C@@]23CC[C@](C)(C(=O)[C@@H]2Br)C3(C)C)CC1
InChIInChI=1S/C17H27BrN2O2/c1-5-19-8-10-20(11-9-19)14(22)17-7-6-16(4,15(17,2)3)13(21)12(17)18/h12H,5-11H2,1-4H3/t12-,16+,17+/m0/s1
InChIKeyDHRDDRIHTXQAJH-JCURWCKSSA-N
MW371.32 g/mol
LogP2.31
Rot. Bonds2

About (1S,3R,4S)-3-bromo-4-(4-ethylpiperazine-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

(1S,3R,4S)-3-bromo-4-(4-ethylpiperazine-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 98146042) has the molecular formula C17H27BrN2O2 and a molecular weight of 371.32 g/mol. Its IUPAC name is (1S,3R,4S)-3-bromo-4-(4-ethylpiperazine-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,3R,4S)-3-bromo-4-(4-ethylpiperazine-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID98146042
Molecular FormulaC17H27BrN2O2
Molecular Weight371.32 g/mol
Exact Mass370.13
IUPAC Name(1S,3R,4S)-3-bromo-4-(4-ethylpiperazine-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCCN1CCN(C(=O)[C@@]23CC[C@](C)(C(=O)[C@@H]2Br)C3(C)C)CC1
InChIInChI=1S/C17H27BrN2O2/c1-5-19-8-10-20(11-9-19)14(22)17-7-6-16(4,15(17,2)3)13(21)12(17)18/h12H,5-11H2,1-4H3/t12-,16+,17+/m0/s1
InChIKeyDHRDDRIHTXQAJH-JCURWCKSSA-N
XLogP2.31
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,3R,4R)-3-bromo-4-(4-ethylpiperazine-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 11863746
3-bromo-4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 4861696
3-bromo-1,7,7-trimethyl-4-(piperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
CID 3399336
4-(4-benzylpiperazine-1-carbonyl)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 4861688
(1S,3R,4S)-3-bromo-1,7,7-trimethyl-4-(piperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
CID 98908328
(1S,3S,4R)-3-bromo-1,7,7-trimethyl-4-(4-methylpiperazin-4-ium-1-carbonyl)bicyclo[2.2.1]heptan-2-one
CID 7124022
2-bromo-4,7,7-trimethyl-3-oxo-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-1-carboxamide
CID 4730656
2-bromo-N-(4-butylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 4728417
1-(4-ethylpiperazine-1-carbonyl)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
CID 18834388
(1S,4R)-1-(4-ethylpiperazine-1-carbonyl)-3,3-dimethylbicyclo[2.2.1]heptan-2-one
CID 50898143
(1R,2S,4S)-2-bromo-4,7,7-trimethyl-3-oxo-N-(2-piperidin-1-ium-1-ylethyl)bicyclo[2.2.1]heptane-1-carboxamide
CID 7124027
[6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 4861371

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-3-bromo-4-(4-ethylpiperazine-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,3R,4S)-3-bromo-4-(4-ethylpiperazine-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 98146042) is (1S,3R,4S)-3-bromo-4-(4-ethylpiperazine-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,3R,4S)-3-bromo-4-(4-ethylpiperazine-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,3R,4S)-3-bromo-4-(4-ethylpiperazine-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CCN1CCN(C(=O)[C@@]23CC[C@](C)(C(=O)[C@@H]2Br)C3(C)C)CC1.
What is the InChIKey of (1S,3R,4S)-3-bromo-4-(4-ethylpiperazine-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is DHRDDRIHTXQAJH-JCURWCKSSA-N. The full InChI is InChI=1S/C17H27BrN2O2/c1-5-19-8-10-20(11-9-19)14(22)17-7-6-16(4,15(17,2)3)13(21)12(17)18/h12H,5-11H2,1-4H3/t12-,16+,17+/m0/s1.
What are the key properties of (1S,3R,4S)-3-bromo-4-(4-ethylpiperazine-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
(1S,3R,4S)-3-bromo-4-(4-ethylpiperazine-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 371.32 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-3-bromo-4-(4-ethylpiperazine-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 98146042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).