ethyl 5-bromo-2-[(1R,5R)-3-cyano-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]pentanoate

C17H24BrNO3 — CID 135021149

IUPACethyl 5-bromo-2-[(1R,5R)-3-cyano-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]pentanoate
SMILESCCOC(=O)C(CCCBr)C1C(C#N)C(=O)[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C17H24BrNO3/c1-4-22-16(21)10(6-5-7-18)14-11(9-19)15(20)13-8-12(14)17(13,2)3/h10-14H,4-8H2,1-3H3/t10?,11?,12-,13+,14?/m1/s1
InChIKeyRTPNEGCPPPISOD-ALRYYZOASA-N
MW370.29 g/mol
LogP3.34
Rot. Bonds6

About ethyl 5-bromo-2-[(1R,5R)-3-cyano-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]pentanoate

ethyl 5-bromo-2-[(1R,5R)-3-cyano-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]pentanoate (PubChem CID 135021149) has the molecular formula C17H24BrNO3 and a molecular weight of 370.29 g/mol. Its IUPAC name is ethyl 5-bromo-2-[(1R,5R)-3-cyano-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]pentanoate.

Molecular Properties

Compound Nameethyl 5-bromo-2-[(1R,5R)-3-cyano-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]pentanoate
PubChem CID135021149
Molecular FormulaC17H24BrNO3
Molecular Weight370.29 g/mol
Exact Mass369.09
IUPAC Nameethyl 5-bromo-2-[(1R,5R)-3-cyano-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]pentanoate
SMILESCCOC(=O)C(CCCBr)C1C(C#N)C(=O)[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C17H24BrNO3/c1-4-22-16(21)10(6-5-7-18)14-11(9-19)15(20)13-8-12(14)17(13,2)3/h10-14H,4-8H2,1-3H3/t10?,11?,12-,13+,14?/m1/s1
InChIKeyRTPNEGCPPPISOD-ALRYYZOASA-N
XLogP3.34
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 5-bromo-2-[(1R,5R)-3-cyano-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]pentanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (1R,4aS,8aR)-4a-cyano-6,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 135020652
ethyl (1S,4aS,8aR)-4a-cyano-7,7-dimethyl-5-oxo-2,3,4,6,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 135020653
ethyl (1R,4aS,8aR)-4a-cyano-7,7-dimethyl-5-oxo-2,3,4,6,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 135020654
ethyl (1R,2R,3S,7S,9R)-7-cyano-10,10-dimethyl-8-oxotricyclo[7.1.1.02,7]undecane-3-carboxylate
CID 135020655
ethyl (1R,2R,3R,7S,9R)-7-cyano-10,10-dimethyl-8-oxotricyclo[7.1.1.02,7]undecane-3-carboxylate
CID 135020656
Ethyl 5-bromo-2-(2-cyano-4,4-dimethyl-3-oxocyclohexyl)pentanoate
CID 135020980
Ethyl 5-bromo-2-(2-cyano-5,5-dimethyl-3-oxocyclohexyl)pentanoate
CID 135020981
ethyl (1S,4aS,8aR)-4a-cyano-6,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 135021647
ethyl (1R,4aS,6S,8aR)-4a-cyano-6-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 135041299
ethyl (1S,4aS,6S,8aR)-4a-cyano-6-methyl-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 135041324
Ethyl 5-bromo-2-(2-cyano-3-oxocyclohexyl)pentanoate
CID 135041688
Ethyl 5-bromo-2-(2-cyano-4-methyl-3-oxocyclohexyl)pentanoate
CID 135041729

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-2-[(1R,5R)-3-cyano-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]pentanoate?
The IUPAC name of ethyl 5-bromo-2-[(1R,5R)-3-cyano-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]pentanoate (CID 135021149) is ethyl 5-bromo-2-[(1R,5R)-3-cyano-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]pentanoate.
What is the SMILES notation for ethyl 5-bromo-2-[(1R,5R)-3-cyano-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]pentanoate?
The canonical SMILES for ethyl 5-bromo-2-[(1R,5R)-3-cyano-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]pentanoate is CCOC(=O)C(CCCBr)C1C(C#N)C(=O)[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of ethyl 5-bromo-2-[(1R,5R)-3-cyano-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]pentanoate?
The InChIKey is RTPNEGCPPPISOD-ALRYYZOASA-N. The full InChI is InChI=1S/C17H24BrNO3/c1-4-22-16(21)10(6-5-7-18)14-11(9-19)15(20)13-8-12(14)17(13,2)3/h10-14H,4-8H2,1-3H3/t10?,11?,12-,13+,14?/m1/s1.
What are the key properties of ethyl 5-bromo-2-[(1R,5R)-3-cyano-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]pentanoate?
ethyl 5-bromo-2-[(1R,5R)-3-cyano-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]pentanoate has a molecular weight of 370.29 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-2-[(1R,5R)-3-cyano-6,6-dimethyl-4-oxo-2-bicyclo[3.1.1]heptanyl]pentanoate is sourced from PubChem (CID 135021149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).