methyl (4aR,8aS)-8a-(hydroxymethyl)-6-oxo-3,4,4a,5,7,8-hexahydro-1H-isoquinoline-2-carboxylate

C12H19NO4 — CID 10824020

IUPACmethyl (4aR,8aS)-8a-(hydroxymethyl)-6-oxo-3,4,4a,5,7,8-hexahydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CC[C@@H]2CC(=O)CC[C@@]2(CO)C1
InChIInChI=1S/C12H19NO4/c1-17-11(16)13-5-3-9-6-10(15)2-4-12(9,7-13)8-14/h9,14H,2-8H2,1H3/t9-,12+/m1/s1
InChIKeyKPYCIKCLTWJAHE-SKDRFNHKSA-N
MW241.29 g/mol
LogP0.81
Rot. Bonds1

About methyl (4aR,8aS)-8a-(hydroxymethyl)-6-oxo-3,4,4a,5,7,8-hexahydro-1H-isoquinoline-2-carboxylate

methyl (4aR,8aS)-8a-(hydroxymethyl)-6-oxo-3,4,4a,5,7,8-hexahydro-1H-isoquinoline-2-carboxylate (PubChem CID 10824020) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is methyl (4aR,8aS)-8a-(hydroxymethyl)-6-oxo-3,4,4a,5,7,8-hexahydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,8aS)-8a-(hydroxymethyl)-6-oxo-3,4,4a,5,7,8-hexahydro-1H-isoquinoline-2-carboxylate
PubChem CID10824020
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Namemethyl (4aR,8aS)-8a-(hydroxymethyl)-6-oxo-3,4,4a,5,7,8-hexahydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CC[C@@H]2CC(=O)CC[C@@]2(CO)C1
InChIInChI=1S/C12H19NO4/c1-17-11(16)13-5-3-9-6-10(15)2-4-12(9,7-13)8-14/h9,14H,2-8H2,1H3/t9-,12+/m1/s1
InChIKeyKPYCIKCLTWJAHE-SKDRFNHKSA-N
XLogP0.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (4aR,8aS)-8a-(hydroxymethyl)-6-oxo-3,4,4a,5,7,8-hexahydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

methyl 4-amino-3,3-dimethylpiperidine-1-carboxylate
CID 115269783
methyl 4-hydroxy-3,3-dimethylpiperidine-1-carboxylate
CID 115269670
methyl (2R)-2-ethyl-4-oxopiperidine-1-carboxylate
CID 131585229
methyl 2-ethyl-4-oxopiperidine-1-carboxylate
CID 86049669
3,3-dimethoxy-1-methoxycarbonylpiperidine-4-carboxylic acid
CID 68714181
methyl 3-fluoro-3-(hydroxymethyl)piperidine-1-carboxylate
CID 130711152
(4S)-3,3-dimethoxy-1-methoxycarbonylpiperidine-4-carboxylic acid
CID 124637348
2,8a-dimethyl-3,4,4a,5,7,8-hexahydro-1H-isoquinolin-6-one
CID 143082204
tert-butyl 7a-(hydroxymethyl)-5-methyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2-carboxylate
CID 172643087
ethane;methyl 3,3-dimethylpyrrolidine-1-carboxylate
CID 144942251
methyl 3-(hydroxymethyl)-3-methylazetidine-1-carboxylate
CID 170710981
methyl 2,2-dihydroxy-5-oxocyclohexane-1-carboxylate
CID 142657753

Frequently Asked Questions

What is the IUPAC name of methyl (4aR,8aS)-8a-(hydroxymethyl)-6-oxo-3,4,4a,5,7,8-hexahydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl (4aR,8aS)-8a-(hydroxymethyl)-6-oxo-3,4,4a,5,7,8-hexahydro-1H-isoquinoline-2-carboxylate (CID 10824020) is methyl (4aR,8aS)-8a-(hydroxymethyl)-6-oxo-3,4,4a,5,7,8-hexahydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl (4aR,8aS)-8a-(hydroxymethyl)-6-oxo-3,4,4a,5,7,8-hexahydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl (4aR,8aS)-8a-(hydroxymethyl)-6-oxo-3,4,4a,5,7,8-hexahydro-1H-isoquinoline-2-carboxylate is COC(=O)N1CC[C@@H]2CC(=O)CC[C@@]2(CO)C1.
What is the InChIKey of methyl (4aR,8aS)-8a-(hydroxymethyl)-6-oxo-3,4,4a,5,7,8-hexahydro-1H-isoquinoline-2-carboxylate?
The InChIKey is KPYCIKCLTWJAHE-SKDRFNHKSA-N. The full InChI is InChI=1S/C12H19NO4/c1-17-11(16)13-5-3-9-6-10(15)2-4-12(9,7-13)8-14/h9,14H,2-8H2,1H3/t9-,12+/m1/s1.
What are the key properties of methyl (4aR,8aS)-8a-(hydroxymethyl)-6-oxo-3,4,4a,5,7,8-hexahydro-1H-isoquinoline-2-carboxylate?
methyl (4aR,8aS)-8a-(hydroxymethyl)-6-oxo-3,4,4a,5,7,8-hexahydro-1H-isoquinoline-2-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 0.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,8aS)-8a-(hydroxymethyl)-6-oxo-3,4,4a,5,7,8-hexahydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 10824020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).