(1S,3R,4S)-3-bromo-1,7,7-trimethyl-4-(piperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one

C15H23BrN2O2 — CID 98908328

IUPAC(1S,3R,4S)-3-bromo-1,7,7-trimethyl-4-(piperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@]2(C(=O)N3CCNCC3)CC[C@]1(C)C(=O)[C@@H]2Br
InChIInChI=1S/C15H23BrN2O2/c1-13(2)14(3)4-5-15(13,10(16)11(14)19)12(20)18-8-6-17-7-9-18/h10,17H,4-9H2,1-3H3/t10-,14+,15+/m0/s1
InChIKeyMMPGHLULZXDWJQ-COLVAYQJSA-N
MW343.27 g/mol
LogP1.58
Rot. Bonds1

About (1S,3R,4S)-3-bromo-1,7,7-trimethyl-4-(piperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one

(1S,3R,4S)-3-bromo-1,7,7-trimethyl-4-(piperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one (PubChem CID 98908328) has the molecular formula C15H23BrN2O2 and a molecular weight of 343.27 g/mol. Its IUPAC name is (1S,3R,4S)-3-bromo-1,7,7-trimethyl-4-(piperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,3R,4S)-3-bromo-1,7,7-trimethyl-4-(piperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
PubChem CID98908328
Molecular FormulaC15H23BrN2O2
Molecular Weight343.27 g/mol
Exact Mass342.09
IUPAC Name(1S,3R,4S)-3-bromo-1,7,7-trimethyl-4-(piperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@]2(C(=O)N3CCNCC3)CC[C@]1(C)C(=O)[C@@H]2Br
InChIInChI=1S/C15H23BrN2O2/c1-13(2)14(3)4-5-15(13,10(16)11(14)19)12(20)18-8-6-17-7-9-18/h10,17H,4-9H2,1-3H3/t10-,14+,15+/m0/s1
InChIKeyMMPGHLULZXDWJQ-COLVAYQJSA-N
XLogP1.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1,7,7-trimethyl-4-(piperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
CID 3399336
(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
(1S,3R,4S)-3-bromo-4-(4-ethylpiperazine-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98146042
(1S,3R,4R)-3-bromo-4-(4-ethylpiperazine-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 11863746
4-(4-benzylpiperazine-1-carbonyl)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 4861688
(1S,2R,4S)-2-bromo-N-butyl-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 98151575
2-bromo-4,7,7-trimethyl-3-oxo-N-(2,2,2-trifluoroethyl)bicyclo[2.2.1]heptane-1-carboxamide
CID 4730656
(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)-piperazin-1-ylmethanone
CID 102547272
(1R,3R,4S)-3,4-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98143122
(1S,4R)-3,3-dimethyl-1-(piperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
CID 98468531
2-bromo-N-(4-butylphenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 4728417
(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

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-3-bromo-1,7,7-trimethyl-4-(piperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,3R,4S)-3-bromo-1,7,7-trimethyl-4-(piperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one (CID 98908328) is (1S,3R,4S)-3-bromo-1,7,7-trimethyl-4-(piperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,3R,4S)-3-bromo-1,7,7-trimethyl-4-(piperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,3R,4S)-3-bromo-1,7,7-trimethyl-4-(piperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one is CC1(C)[C@]2(C(=O)N3CCNCC3)CC[C@]1(C)C(=O)[C@@H]2Br.
What is the InChIKey of (1S,3R,4S)-3-bromo-1,7,7-trimethyl-4-(piperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one?
The InChIKey is MMPGHLULZXDWJQ-COLVAYQJSA-N. The full InChI is InChI=1S/C15H23BrN2O2/c1-13(2)14(3)4-5-15(13,10(16)11(14)19)12(20)18-8-6-17-7-9-18/h10,17H,4-9H2,1-3H3/t10-,14+,15+/m0/s1.
What are the key properties of (1S,3R,4S)-3-bromo-1,7,7-trimethyl-4-(piperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one?
(1S,3R,4S)-3-bromo-1,7,7-trimethyl-4-(piperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one has a molecular weight of 343.27 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-3-bromo-1,7,7-trimethyl-4-(piperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 98908328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).