tert-butyl (2R,3S)-2-hydroxy-3-(methylamino)-3-[(1S,2R)-2-methylcyclopropyl]propanoate

C12H23NO3 — CID 58604811

IUPACtert-butyl (2R,3S)-2-hydroxy-3-(methylamino)-3-[(1S,2R)-2-methylcyclopropyl]propanoate
SMILESCN[C@@H]([C@H]1C[C@H]1C)[C@@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO3/c1-7-6-8(7)9(13-5)10(14)11(15)16-12(2,3)4/h7-10,13-14H,6H2,1-5H3/t7-,8+,9+,10-/m1/s1
InChIKeyHVQNFANJXYNJFY-XFWSIPNHSA-N
MW229.32 g/mol
LogP0.93
Rot. Bonds4

About tert-butyl (2R,3S)-2-hydroxy-3-(methylamino)-3-[(1S,2R)-2-methylcyclopropyl]propanoate

tert-butyl (2R,3S)-2-hydroxy-3-(methylamino)-3-[(1S,2R)-2-methylcyclopropyl]propanoate (PubChem CID 58604811) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl (2R,3S)-2-hydroxy-3-(methylamino)-3-[(1S,2R)-2-methylcyclopropyl]propanoate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-2-hydroxy-3-(methylamino)-3-[(1S,2R)-2-methylcyclopropyl]propanoate
PubChem CID58604811
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nametert-butyl (2R,3S)-2-hydroxy-3-(methylamino)-3-[(1S,2R)-2-methylcyclopropyl]propanoate
SMILESCN[C@@H]([C@H]1C[C@H]1C)[C@@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO3/c1-7-6-8(7)9(13-5)10(14)11(15)16-12(2,3)4/h7-10,13-14H,6H2,1-5H3/t7-,8+,9+,10-/m1/s1
InChIKeyHVQNFANJXYNJFY-XFWSIPNHSA-N
XLogP0.93
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2R,3S)-2-hydroxy-3-(methylamino)-3-[(1S,2R)-2-methylcyclopropyl]propanoate with MolForge

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Related Compounds

tert-butyl 3-amino-2-hydroxy-3-(2-methylcyclopropyl)propanoate
CID 21017376
tert-butyl (2R,3S)-2-hydroxy-3-[(1S,2S)-2-methylcyclopropyl]-3-(phenylmethoxycarbonylamino)propanoate
CID 67265797
tert-butyl (3S)-2-hydroxy-4-methyl-3-(methylamino)pentanoate
CID 87855920
tert-butyl (2S,3S)-2,3-dihydroxybutanoate
CID 24741378
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
[(2S,3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]azanium
CID 7009962
tert-butyl (2S)-3-methyl-2-(methylamino)butanoate;hydrochloride
CID 131886716
tert-butyl (2S)-3-hydroxy-2-(methylamino)propanoate
CID 142791609
N-[(1S,2R)-2-hydroxy-1-[(1S)-2-methylcyclopropyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-oxo-2-phenylacetonitrilium
CID 89374004
ethyl (2S,3S)-3-cyclopropyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139807127
methyl (2R,3S)-3-[(1R)-2,2-dimethylcyclopropyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10779642
tert-butyl 2,3-bis(methylamino)propanoate
CID 87548919

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-2-hydroxy-3-(methylamino)-3-[(1S,2R)-2-methylcyclopropyl]propanoate?
The IUPAC name of tert-butyl (2R,3S)-2-hydroxy-3-(methylamino)-3-[(1S,2R)-2-methylcyclopropyl]propanoate (CID 58604811) is tert-butyl (2R,3S)-2-hydroxy-3-(methylamino)-3-[(1S,2R)-2-methylcyclopropyl]propanoate.
What is the SMILES notation for tert-butyl (2R,3S)-2-hydroxy-3-(methylamino)-3-[(1S,2R)-2-methylcyclopropyl]propanoate?
The canonical SMILES for tert-butyl (2R,3S)-2-hydroxy-3-(methylamino)-3-[(1S,2R)-2-methylcyclopropyl]propanoate is CN[C@@H]([C@H]1C[C@H]1C)[C@@H](O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3S)-2-hydroxy-3-(methylamino)-3-[(1S,2R)-2-methylcyclopropyl]propanoate?
The InChIKey is HVQNFANJXYNJFY-XFWSIPNHSA-N. The full InChI is InChI=1S/C12H23NO3/c1-7-6-8(7)9(13-5)10(14)11(15)16-12(2,3)4/h7-10,13-14H,6H2,1-5H3/t7-,8+,9+,10-/m1/s1.
What are the key properties of tert-butyl (2R,3S)-2-hydroxy-3-(methylamino)-3-[(1S,2R)-2-methylcyclopropyl]propanoate?
tert-butyl (2R,3S)-2-hydroxy-3-(methylamino)-3-[(1S,2R)-2-methylcyclopropyl]propanoate has a molecular weight of 229.32 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-2-hydroxy-3-(methylamino)-3-[(1S,2R)-2-methylcyclopropyl]propanoate is sourced from PubChem (CID 58604811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).