tert-butyl 2-[(1S,4S,4aS,8aR)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]acetate

C23H30BrNO3 — CID 140521307

IUPACtert-butyl 2-[(1S,4S,4aS,8aR)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1C(=O)C[C@@H](/C=C/c2ccc(Br)cn2)[C@@H]2CCCC[C@H]21
InChIInChI=1S/C23H30BrNO3/c1-23(2,3)28-22(27)13-20-19-7-5-4-6-18(19)15(12-21(20)26)8-10-17-11-9-16(24)14-25-17/h8-11,14-15,18-20H,4-7,12-13H2,1-3H3/b10-8+/t15-,18+,19-,20+/m1/s1
InChIKeyZEOTWUMUGYAPCS-NRZHMRLNSA-N
MW448.40 g/mol
LogP5.60
Rot. Bonds4

About tert-butyl 2-[(1S,4S,4aS,8aR)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]acetate

tert-butyl 2-[(1S,4S,4aS,8aR)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]acetate (PubChem CID 140521307) has the molecular formula C23H30BrNO3 and a molecular weight of 448.40 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4S,4aS,8aR)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1S,4S,4aS,8aR)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]acetate
PubChem CID140521307
Molecular FormulaC23H30BrNO3
Molecular Weight448.40 g/mol
Exact Mass447.14
IUPAC Nametert-butyl 2-[(1S,4S,4aS,8aR)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1C(=O)C[C@@H](/C=C/c2ccc(Br)cn2)[C@@H]2CCCC[C@H]21
InChIInChI=1S/C23H30BrNO3/c1-23(2,3)28-22(27)13-20-19-7-5-4-6-18(19)15(12-21(20)26)8-10-17-11-9-16(24)14-25-17/h8-11,14-15,18-20H,4-7,12-13H2,1-3H3/b10-8+/t15-,18+,19-,20+/m1/s1
InChIKeyZEOTWUMUGYAPCS-NRZHMRLNSA-N
XLogP5.60
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.40
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[(1S,4S,4aS,8aR)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

(2S,4S,4aR,8aS)-4-[2-(5-bromo-2-pyridinyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol
CID 91425922
(2S,4S,4aR,8aS)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol
CID 58985805
tert-butyl 2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]acetate;ethane
CID 166113585
tert-butyl 3-(5-bromo-2-pyridinyl)-3-oxopropanoate
CID 71580223
tert-butyl 2-[(5-bromo-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 71631757
tert-butyl 3-(5-bromo-2-pyridinyl)propanoate
CID 134284473
tert-butyl 2-[(5-bromo-2-pyridinyl)amino]acetate
CID 54591947
tert-butyl 4-[(5-bromo-2-pyridinyl)oxymethyl]cyclohexane-1-carboxylate
CID 143824995
tert-butyl N-[[1-(5-bromo-2-pyridinyl)piperidin-2-yl]methyl]carbamate
CID 71632208
tert-butyl (2S)-2-[(5-bromo-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 97172833
tert-butyl 4-(5-bromo-2-pyridinyl)-4-cyanopentanoate
CID 170737601
tert-butyl 3-[(5-bromo-2-pyridinyl)sulfanyl]propanoate
CID 115590566

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,4S,4aS,8aR)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(1S,4S,4aS,8aR)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]acetate (CID 140521307) is tert-butyl 2-[(1S,4S,4aS,8aR)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(1S,4S,4aS,8aR)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(1S,4S,4aS,8aR)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]acetate is CC(C)(C)OC(=O)C[C@@H]1C(=O)C[C@@H](/C=C/c2ccc(Br)cn2)[C@@H]2CCCC[C@H]21.
What is the InChIKey of tert-butyl 2-[(1S,4S,4aS,8aR)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]acetate?
The InChIKey is ZEOTWUMUGYAPCS-NRZHMRLNSA-N. The full InChI is InChI=1S/C23H30BrNO3/c1-23(2,3)28-22(27)13-20-19-7-5-4-6-18(19)15(12-21(20)26)8-10-17-11-9-16(24)14-25-17/h8-11,14-15,18-20H,4-7,12-13H2,1-3H3/b10-8+/t15-,18+,19-,20+/m1/s1.
What are the key properties of tert-butyl 2-[(1S,4S,4aS,8aR)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]acetate?
tert-butyl 2-[(1S,4S,4aS,8aR)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]acetate has a molecular weight of 448.40 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S,4S,4aS,8aR)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]acetate is sourced from PubChem (CID 140521307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).