2-[[(2S)-5-methyl-2-propan-2-ylcyclohexyl]methoxy]-1-(1H-pyrrol-3-yl)ethanone

C17H27NO2 — CID 142058676

IUPAC2-[[(2S)-5-methyl-2-propan-2-ylcyclohexyl]methoxy]-1-(1H-pyrrol-3-yl)ethanone
SMILESCC1CC[C@@H](C(C)C)C(COCC(=O)c2cc[nH]c2)C1
InChIInChI=1S/C17H27NO2/c1-12(2)16-5-4-13(3)8-15(16)10-20-11-17(19)14-6-7-18-9-14/h6-7,9,12-13,15-16,18H,4-5,8,10-11H2,1-3H3/t13?,15?,16-/m0/s1
InChIKeyNRWJLSXUIJLLOA-BCLQGDPASA-N
MW277.41 g/mol
LogP3.92
Rot. Bonds6

About 2-[[(2S)-5-methyl-2-propan-2-ylcyclohexyl]methoxy]-1-(1H-pyrrol-3-yl)ethanone

2-[[(2S)-5-methyl-2-propan-2-ylcyclohexyl]methoxy]-1-(1H-pyrrol-3-yl)ethanone (PubChem CID 142058676) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-[[(2S)-5-methyl-2-propan-2-ylcyclohexyl]methoxy]-1-(1H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[[(2S)-5-methyl-2-propan-2-ylcyclohexyl]methoxy]-1-(1H-pyrrol-3-yl)ethanone
PubChem CID142058676
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name2-[[(2S)-5-methyl-2-propan-2-ylcyclohexyl]methoxy]-1-(1H-pyrrol-3-yl)ethanone
SMILESCC1CC[C@@H](C(C)C)C(COCC(=O)c2cc[nH]c2)C1
InChIInChI=1S/C17H27NO2/c1-12(2)16-5-4-13(3)8-15(16)10-20-11-17(19)14-6-7-18-9-14/h6-7,9,12-13,15-16,18H,4-5,8,10-11H2,1-3H3/t13?,15?,16-/m0/s1
InChIKeyNRWJLSXUIJLLOA-BCLQGDPASA-N
XLogP3.92
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[[(2S)-5-methyl-2-propan-2-ylcyclohexyl]methoxy]-1-(1H-pyrrol-3-yl)ethanone with MolForge

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methyl 2-aminoacetate
CID 153428354
2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1-phenylethanone
CID 43798246
phenacyl (1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
CID 73053416
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methanol
CID 14166067
[3-benzoyloxy-2,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propyl] benzoate
CID 66620113
5-hydroxy-4-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-3-phenacyl-1H-imidazol-2-one
CID 123162928
(1S,2S,4S)-2-ethyl-4-methyl-1-propan-2-ylcyclohexane
CID 166124501
N-methyl-4-[[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]amino]benzamide
CID 51671329
N-(5-methyl-2-propan-2-ylcyclohexyl)-6-oxo-1H-pyridine-3-carboxamide
CID 47234721
(tert-butylamino)methyl-[(5-methyl-2-propan-2-ylcyclohexyl)methoxy]phosphinic acid
CID 102070234
2-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]ethoxy]ethanol
CID 141258734
2-(bromomethyl)-4-methyl-1-propan-2-ylcyclohexane
CID 66471064

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-5-methyl-2-propan-2-ylcyclohexyl]methoxy]-1-(1H-pyrrol-3-yl)ethanone?
The IUPAC name of 2-[[(2S)-5-methyl-2-propan-2-ylcyclohexyl]methoxy]-1-(1H-pyrrol-3-yl)ethanone (CID 142058676) is 2-[[(2S)-5-methyl-2-propan-2-ylcyclohexyl]methoxy]-1-(1H-pyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[[(2S)-5-methyl-2-propan-2-ylcyclohexyl]methoxy]-1-(1H-pyrrol-3-yl)ethanone?
The canonical SMILES for 2-[[(2S)-5-methyl-2-propan-2-ylcyclohexyl]methoxy]-1-(1H-pyrrol-3-yl)ethanone is CC1CC[C@@H](C(C)C)C(COCC(=O)c2cc[nH]c2)C1.
What is the InChIKey of 2-[[(2S)-5-methyl-2-propan-2-ylcyclohexyl]methoxy]-1-(1H-pyrrol-3-yl)ethanone?
The InChIKey is NRWJLSXUIJLLOA-BCLQGDPASA-N. The full InChI is InChI=1S/C17H27NO2/c1-12(2)16-5-4-13(3)8-15(16)10-20-11-17(19)14-6-7-18-9-14/h6-7,9,12-13,15-16,18H,4-5,8,10-11H2,1-3H3/t13?,15?,16-/m0/s1.
What are the key properties of 2-[[(2S)-5-methyl-2-propan-2-ylcyclohexyl]methoxy]-1-(1H-pyrrol-3-yl)ethanone?
2-[[(2S)-5-methyl-2-propan-2-ylcyclohexyl]methoxy]-1-(1H-pyrrol-3-yl)ethanone has a molecular weight of 277.41 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-5-methyl-2-propan-2-ylcyclohexyl]methoxy]-1-(1H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 142058676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).