[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-3-methyl-2-phenylbutanoate;butanedioic acid

C21H29NO7 — CID 11640101

IUPAC[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-3-methyl-2-phenylbutanoate;butanedioic acid
SMILESCC(C)C(O)(C(=O)OCC1[C@H]2CNC[C@@H]12)c1ccccc1.O=C(O)CCC(=O)O
InChIInChI=1S/C17H23NO3.C4H6O4/c1-11(2)17(20,12-6-4-3-5-7-12)16(19)21-10-15-13-8-18-9-14(13)15;5-3(6)1-2-4(7)8/h3-7,11,13-15,18,20H,8-10H2,1-2H3;1-2H2,(H,5,6)(H,7,8)/t13-,14+,15?,17?;
InChIKeyKRGLQSKPQLGIGO-ODGKCFOTSA-N
MW407.46 g/mol
LogP1.47
Rot. Bonds8

About [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-3-methyl-2-phenylbutanoate;butanedioic acid

[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-3-methyl-2-phenylbutanoate;butanedioic acid (PubChem CID 11640101) has the molecular formula C21H29NO7 and a molecular weight of 407.46 g/mol. Its IUPAC name is [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-3-methyl-2-phenylbutanoate;butanedioic acid.

Molecular Properties

Compound Name[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-3-methyl-2-phenylbutanoate;butanedioic acid
PubChem CID11640101
Molecular FormulaC21H29NO7
Molecular Weight407.46 g/mol
Exact Mass407.19
IUPAC Name[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-3-methyl-2-phenylbutanoate;butanedioic acid
SMILESCC(C)C(O)(C(=O)OCC1[C@H]2CNC[C@@H]12)c1ccccc1.O=C(O)CCC(=O)O
InChIInChI=1S/C17H23NO3.C4H6O4/c1-11(2)17(20,12-6-4-3-5-7-12)16(19)21-10-15-13-8-18-9-14(13)15;5-3(6)1-2-4(7)8/h3-7,11,13-15,18,20H,8-10H2,1-2H3;1-2H2,(H,5,6)(H,7,8)/t13-,14+,15?,17?;
InChIKeyKRGLQSKPQLGIGO-ODGKCFOTSA-N
XLogP1.47
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-3-methyl-2-phenylbutanoate;butanedioic acid with MolForge

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Related Compounds

[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-2,2-diphenylacetate;butanoic acid
CID 11640190
[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 3-ethyl-2-hydroxy-2-phenylpentanoate;nitric acid
CID 11545379
[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 11551423
N-(3-azabicyclo[3.1.0]hexan-6-ylmethyl)-2-hydroxy-3-methyl-2-phenylbutanamide;hydrochloride
CID 11544365
(2S)-N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-N,3-dimethyl-2-phenylbutanamide
CID 11233062
butanedioic acid;heptyl 2-hydroxy-3-methyl-2-phenylbutanoate
CID 69369162
3-azabicyclo[3.2.1]octan-8-ylmethyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate
CID 68553182
diethyl-[3-(2-hydroxy-3-methyl-2-phenylbutanoyl)oxypropyl]azanium chloride
CID 27276
(2S)-N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-N-methyl-2-(4-methylphenyl)-2-phenylacetamide
CID 11360090
tert-butyl 6-[[(E)-2-hydroxy-2-phenylhex-4-enoyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 69229930
(3,3-dimethyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate
CID 25032027
N-[[(5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-3-methyl-2-phenylbutanamide
CID 69437634

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-3-methyl-2-phenylbutanoate;butanedioic acid?
The IUPAC name of [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-3-methyl-2-phenylbutanoate;butanedioic acid (CID 11640101) is [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-3-methyl-2-phenylbutanoate;butanedioic acid.
What is the SMILES notation for [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-3-methyl-2-phenylbutanoate;butanedioic acid?
The canonical SMILES for [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-3-methyl-2-phenylbutanoate;butanedioic acid is CC(C)C(O)(C(=O)OCC1[C@H]2CNC[C@@H]12)c1ccccc1.O=C(O)CCC(=O)O.
What is the InChIKey of [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-3-methyl-2-phenylbutanoate;butanedioic acid?
The InChIKey is KRGLQSKPQLGIGO-ODGKCFOTSA-N. The full InChI is InChI=1S/C17H23NO3.C4H6O4/c1-11(2)17(20,12-6-4-3-5-7-12)16(19)21-10-15-13-8-18-9-14(13)15;5-3(6)1-2-4(7)8/h3-7,11,13-15,18,20H,8-10H2,1-2H3;1-2H2,(H,5,6)(H,7,8)/t13-,14+,15?,17?;.
What are the key properties of [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-3-methyl-2-phenylbutanoate;butanedioic acid?
[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-3-methyl-2-phenylbutanoate;butanedioic acid has a molecular weight of 407.46 g/mol, XLogP of 1.47, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-3-methyl-2-phenylbutanoate;butanedioic acid is sourced from PubChem (CID 11640101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).