methyl (2R,3S)-3-hydroxy-2-(1H-indazol-6-ylmethylamino)butanoate

C13H17N3O3 — CID 99793353

IUPACmethyl (2R,3S)-3-hydroxy-2-(1H-indazol-6-ylmethylamino)butanoate
SMILESCOC(=O)[C@H](NCc1ccc2cn[nH]c2c1)[C@H](C)O
InChIInChI=1S/C13H17N3O3/c1-8(17)12(13(18)19-2)14-6-9-3-4-10-7-15-16-11(10)5-9/h3-5,7-8,12,14,17H,6H2,1-2H3,(H,15,16)/t8-,12+/m0/s1
InChIKeyRYCGYSSWUQTJCG-QPUJVOFHSA-N
MW263.30 g/mol
LogP0.57
Rot. Bonds5

About methyl (2R,3S)-3-hydroxy-2-(1H-indazol-6-ylmethylamino)butanoate

methyl (2R,3S)-3-hydroxy-2-(1H-indazol-6-ylmethylamino)butanoate (PubChem CID 99793353) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is methyl (2R,3S)-3-hydroxy-2-(1H-indazol-6-ylmethylamino)butanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-hydroxy-2-(1H-indazol-6-ylmethylamino)butanoate
PubChem CID99793353
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Namemethyl (2R,3S)-3-hydroxy-2-(1H-indazol-6-ylmethylamino)butanoate
SMILESCOC(=O)[C@H](NCc1ccc2cn[nH]c2c1)[C@H](C)O
InChIInChI=1S/C13H17N3O3/c1-8(17)12(13(18)19-2)14-6-9-3-4-10-7-15-16-11(10)5-9/h3-5,7-8,12,14,17H,6H2,1-2H3,(H,15,16)/t8-,12+/m0/s1
InChIKeyRYCGYSSWUQTJCG-QPUJVOFHSA-N
XLogP0.57
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1H-indazol-6-ylmethylamino)propanamide;hydrochloride
CID 115606981
methyl (2R,3S)-3-hydroxy-2-(naphthalen-2-ylmethylamino)butanoate
CID 129401896
N-(1H-indazol-6-ylmethyl)-3-methylbutan-2-amine
CID 115606919
N-(1H-indazol-6-ylmethyl)but-3-en-2-amine
CID 115691269
(3R)-3-(1H-indazol-6-ylmethylamino)butan-1-ol
CID 103854776
(2R)-1-(1H-indazol-6-ylmethylamino)propan-2-ol
CID 103884297
(2S)-1-(1H-indazol-6-ylmethylamino)propan-2-ol
CID 103884153
N-(1H-indazol-6-ylmethyl)pentan-3-amine;hydrochloride
CID 115606796
methyl 2-(1H-indazol-6-yl)propanoate
CID 70809324
N-(1H-indazol-6-ylmethyl)-2,2-dimethylpropanamide
CID 110470760
(2S)-2-amino-3-(1H-indazol-6-yl)propanoic acid
CID 96765286
N-(1H-indazol-6-ylmethyl)-2-phenylacetamide
CID 110472122

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-hydroxy-2-(1H-indazol-6-ylmethylamino)butanoate?
The IUPAC name of methyl (2R,3S)-3-hydroxy-2-(1H-indazol-6-ylmethylamino)butanoate (CID 99793353) is methyl (2R,3S)-3-hydroxy-2-(1H-indazol-6-ylmethylamino)butanoate.
What is the SMILES notation for methyl (2R,3S)-3-hydroxy-2-(1H-indazol-6-ylmethylamino)butanoate?
The canonical SMILES for methyl (2R,3S)-3-hydroxy-2-(1H-indazol-6-ylmethylamino)butanoate is COC(=O)[C@H](NCc1ccc2cn[nH]c2c1)[C@H](C)O.
What is the InChIKey of methyl (2R,3S)-3-hydroxy-2-(1H-indazol-6-ylmethylamino)butanoate?
The InChIKey is RYCGYSSWUQTJCG-QPUJVOFHSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-8(17)12(13(18)19-2)14-6-9-3-4-10-7-15-16-11(10)5-9/h3-5,7-8,12,14,17H,6H2,1-2H3,(H,15,16)/t8-,12+/m0/s1.
What are the key properties of methyl (2R,3S)-3-hydroxy-2-(1H-indazol-6-ylmethylamino)butanoate?
methyl (2R,3S)-3-hydroxy-2-(1H-indazol-6-ylmethylamino)butanoate has a molecular weight of 263.30 g/mol, XLogP of 0.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-hydroxy-2-(1H-indazol-6-ylmethylamino)butanoate is sourced from PubChem (CID 99793353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).