methyl 2-amino-3-(5-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)propanoate

C12H22N2O3 — CID 170906239

IUPACmethyl 2-amino-3-(5-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)propanoate
SMILESCOC(=O)C(N)CC1CNC2CCC(O)CC12
InChIInChI=1S/C12H22N2O3/c1-17-12(16)10(13)4-7-6-14-11-3-2-8(15)5-9(7)11/h7-11,14-15H,2-6,13H2,1H3
InChIKeyVRKOTADGCOLAMX-UHFFFAOYSA-N
MW242.32 g/mol
LogP-0.37
Rot. Bonds3

About methyl 2-amino-3-(5-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)propanoate

methyl 2-amino-3-(5-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)propanoate (PubChem CID 170906239) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is methyl 2-amino-3-(5-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(5-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)propanoate
PubChem CID170906239
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Namemethyl 2-amino-3-(5-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)propanoate
SMILESCOC(=O)C(N)CC1CNC2CCC(O)CC12
InChIInChI=1S/C12H22N2O3/c1-17-12(16)10(13)4-7-6-14-11-3-2-8(15)5-9(7)11/h7-11,14-15H,2-6,13H2,1H3
InChIKeyVRKOTADGCOLAMX-UHFFFAOYSA-N
XLogP-0.37
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 2-amino-3-(5-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)propanoate with MolForge

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Related Compounds

methyl 2-amino-3-cyclopropylpropanoate;hydrochloride
CID 66593108
methyl (2S)-2-amino-3-cyclobutylpropanoate;hydrochloride
CID 137346923
methyl 2-amino-3-(3-bicyclo[3.1.0]hexanyl)propanoate
CID 123162139
methyl (2S)-2-amino-3-[(1R)-2-methylidenecyclopropyl]propanoate;hydrochloride
CID 73425474
methyl 2-amino-3-(1-methylpiperidin-4-yl)propanoate
CID 83854817
3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)-2-[(2-aminoacetyl)amino]propanoic acid
CID 170906430
methyl (2R)-2,4-diaminobutanoate;dihydrochloride
CID 155920841
methyl (2S)-2-amino-3-methoxypropanoate
CID 11182627
methyl 2-amino-3-hydroxypropanoate;hydrochloride
CID 517373
bis(methyl (2S)-2-aminobutanoate);dihydrochloride
CID 174939060
(2S,4R)-4-(3-amino-4-methoxy-4-oxobutanoyl)oxypyrrolidine-2-carboxylic acid;hydroxysilane
CID 174436871
[4-(methylamino)-6-propan-2-yloxy-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl]methanol
CID 163846252

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(5-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)propanoate?
The IUPAC name of methyl 2-amino-3-(5-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)propanoate (CID 170906239) is methyl 2-amino-3-(5-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl 2-amino-3-(5-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)propanoate?
The canonical SMILES for methyl 2-amino-3-(5-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)propanoate is COC(=O)C(N)CC1CNC2CCC(O)CC12.
What is the InChIKey of methyl 2-amino-3-(5-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)propanoate?
The InChIKey is VRKOTADGCOLAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-17-12(16)10(13)4-7-6-14-11-3-2-8(15)5-9(7)11/h7-11,14-15H,2-6,13H2,1H3.
What are the key properties of methyl 2-amino-3-(5-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)propanoate?
methyl 2-amino-3-(5-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)propanoate has a molecular weight of 242.32 g/mol, XLogP of -0.37, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(5-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)propanoate is sourced from PubChem (CID 170906239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).