3-hydroxy-2-methyl-3-[(1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]propanoic acid

C14H23NO5 — CID 137369904

IUPAC3-hydroxy-2-methyl-3-[(1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]propanoic acid
SMILESCC(C(=O)O)C(O)[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO5/c1-7(12(17)18)11(16)10-6-8-5-9(8)15(10)13(19)20-14(2,3)4/h7-11,16H,5-6H2,1-4H3,(H,17,18)/t7?,8-,9-,10-,11?/m0/s1
InChIKeyAIHOFKLRFLQLKG-TUFWFXDWSA-N
MW285.34 g/mol
LogP1.47
Rot. Bonds3

About 3-hydroxy-2-methyl-3-[(1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]propanoic acid

3-hydroxy-2-methyl-3-[(1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]propanoic acid (PubChem CID 137369904) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is 3-hydroxy-2-methyl-3-[(1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-methyl-3-[(1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]propanoic acid
PubChem CID137369904
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Name3-hydroxy-2-methyl-3-[(1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]propanoic acid
SMILESCC(C(=O)O)C(O)[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO5/c1-7(12(17)18)11(16)10-6-8-5-9(8)15(10)13(19)20-14(2,3)4/h7-11,16H,5-6H2,1-4H3,(H,17,18)/t7?,8-,9-,10-,11?/m0/s1
InChIKeyAIHOFKLRFLQLKG-TUFWFXDWSA-N
XLogP1.47
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-hydroxy-2-methyl-3-[(1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-formyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 74439641
tert-butyl (3R,5S)-3-ethynyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 170396660
tert-butyl (1S,3S,5S)-3-[methoxy(methyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 176593932
(3S,6R)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 162344035
tert-butyl 4-amino-2-azabicyclo[4.1.0]heptane-2-carboxylate
CID 117045380
tert-butyl (4R)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 131091392
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 21339072
2-O-tert-butyl 3-O-ethyl (3R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 58405350
tert-butyl (2R,3aR,6aR)-2-[(S)-hydroxy-(4-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 15811672
tert-butyl 6-methyl-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
CID 71545696
tert-butyl 2-methyl-5-azabicyclo[2.1.1]hexane-5-carboxylate
CID 166076980
(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid
CID 130774390

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methyl-3-[(1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]propanoic acid?
The IUPAC name of 3-hydroxy-2-methyl-3-[(1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]propanoic acid (CID 137369904) is 3-hydroxy-2-methyl-3-[(1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-methyl-3-[(1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]propanoic acid?
The canonical SMILES for 3-hydroxy-2-methyl-3-[(1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]propanoic acid is CC(C(=O)O)C(O)[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)OC(C)(C)C.
What is the InChIKey of 3-hydroxy-2-methyl-3-[(1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]propanoic acid?
The InChIKey is AIHOFKLRFLQLKG-TUFWFXDWSA-N. The full InChI is InChI=1S/C14H23NO5/c1-7(12(17)18)11(16)10-6-8-5-9(8)15(10)13(19)20-14(2,3)4/h7-11,16H,5-6H2,1-4H3,(H,17,18)/t7?,8-,9-,10-,11?/m0/s1.
What are the key properties of 3-hydroxy-2-methyl-3-[(1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]propanoic acid?
3-hydroxy-2-methyl-3-[(1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]propanoic acid has a molecular weight of 285.34 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methyl-3-[(1S,3S,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.1.0]hexan-3-yl]propanoic acid is sourced from PubChem (CID 137369904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).