methyl (3S)-4-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-4-oxobutanoate

C15H25NO3 — CID 97023124

IUPACmethyl (3S)-4-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-4-oxobutanoate
SMILESCOC(=O)C[C@H](C)C(=O)N1[C@H](C)C[C@H]2CCCC[C@@H]21
InChIInChI=1S/C15H25NO3/c1-10(8-14(17)19-3)15(18)16-11(2)9-12-6-4-5-7-13(12)16/h10-13H,4-9H2,1-3H3/t10-,11+,12+,13-/m0/s1
InChIKeyCEIGPLOEGJRIRS-LOWDOPEQSA-N
MW267.37 g/mol
LogP2.37
Rot. Bonds3

About methyl (3S)-4-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-4-oxobutanoate

methyl (3S)-4-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-4-oxobutanoate (PubChem CID 97023124) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is methyl (3S)-4-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (3S)-4-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-4-oxobutanoate
PubChem CID97023124
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Namemethyl (3S)-4-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-4-oxobutanoate
SMILESCOC(=O)C[C@H](C)C(=O)N1[C@H](C)C[C@H]2CCCC[C@@H]21
InChIInChI=1S/C15H25NO3/c1-10(8-14(17)19-3)15(18)16-11(2)9-12-6-4-5-7-13(12)16/h10-13H,4-9H2,1-3H3/t10-,11+,12+,13-/m0/s1
InChIKeyCEIGPLOEGJRIRS-LOWDOPEQSA-N
XLogP2.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (3S)-4-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-4-oxobutanoate with MolForge

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Related Compounds

1-[(2R,3aS,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-methylpropan-1-one
CID 58649190
ethyl (2S)-2-[[(2R)-1-[(2R)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-1-oxopropan-2-yl]amino]pentanoate
CID 58997735
methyl N-[(2S,3S)-1-[(2R,3aS,6aS)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-3-methoxy-1-oxobutan-2-yl]carbamate
CID 90196526
methyl 5-[(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)amino]pentanoate
CID 71920809
methyl (3S)-3-[(2S,3aS)-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carbonyl]-4-methylpentanoate
CID 58226826
2-amino-1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pentan-1-one
CID 119324400
1-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-(2-methoxyethoxy)ethanone
CID 97091786
1-[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-cyclopentylethanone
CID 124835824
1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-piperidin-4-ylbutan-1-one
CID 119784917
2-(2-methoxyethylamino)-1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethanone;hydrochloride
CID 119784924
methyl 3-[(2,6-dimethylpiperidin-1-yl)amino]butanoate
CID 83021986
1-[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-[(1S,2R)-2-methylcyclohexyl]oxyethanone
CID 124729687

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-4-oxobutanoate?
The IUPAC name of methyl (3S)-4-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-4-oxobutanoate (CID 97023124) is methyl (3S)-4-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-4-oxobutanoate.
What is the SMILES notation for methyl (3S)-4-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-4-oxobutanoate?
The canonical SMILES for methyl (3S)-4-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-4-oxobutanoate is COC(=O)C[C@H](C)C(=O)N1[C@H](C)C[C@H]2CCCC[C@@H]21.
What is the InChIKey of methyl (3S)-4-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-4-oxobutanoate?
The InChIKey is CEIGPLOEGJRIRS-LOWDOPEQSA-N. The full InChI is InChI=1S/C15H25NO3/c1-10(8-14(17)19-3)15(18)16-11(2)9-12-6-4-5-7-13(12)16/h10-13H,4-9H2,1-3H3/t10-,11+,12+,13-/m0/s1.
What are the key properties of methyl (3S)-4-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-4-oxobutanoate?
methyl (3S)-4-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-4-oxobutanoate has a molecular weight of 267.37 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-4-oxobutanoate is sourced from PubChem (CID 97023124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).