methyl (2S,4S)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylate

C12H21NO2 — CID 171716148

IUPACmethyl (2S,4S)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](C)NC2CCCCC21
InChIInChI=1S/C12H21NO2/c1-8-7-10(12(14)15-2)9-5-3-4-6-11(9)13-8/h8-11,13H,3-7H2,1-2H3/t8-,9?,10-,11?/m0/s1
InChIKeyPPKRPSYVRXOSAS-XEAZBWPWSA-N
MW211.30 g/mol
LogP1.72
Rot. Bonds1

About methyl (2S,4S)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylate

methyl (2S,4S)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylate (PubChem CID 171716148) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is methyl (2S,4S)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylate
PubChem CID171716148
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Namemethyl (2S,4S)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](C)NC2CCCCC21
InChIInChI=1S/C12H21NO2/c1-8-7-10(12(14)15-2)9-5-3-4-6-11(9)13-8/h8-11,13H,3-7H2,1-2H3/t8-,9?,10-,11?/m0/s1
InChIKeyPPKRPSYVRXOSAS-XEAZBWPWSA-N
XLogP1.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylate?
The IUPAC name of methyl (2S,4S)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylate (CID 171716148) is methyl (2S,4S)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylate.
What is the SMILES notation for methyl (2S,4S)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylate?
The canonical SMILES for methyl (2S,4S)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylate is COC(=O)[C@H]1C[C@H](C)NC2CCCCC21.
What is the InChIKey of methyl (2S,4S)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylate?
The InChIKey is PPKRPSYVRXOSAS-XEAZBWPWSA-N. The full InChI is InChI=1S/C12H21NO2/c1-8-7-10(12(14)15-2)9-5-3-4-6-11(9)13-8/h8-11,13H,3-7H2,1-2H3/t8-,9?,10-,11?/m0/s1.
What are the key properties of methyl (2S,4S)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylate?
methyl (2S,4S)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylate has a molecular weight of 211.30 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-4-carboxylate is sourced from PubChem (CID 171716148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).