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

C19H28N2O6 — CID 11545379

IUPAC[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 3-ethyl-2-hydroxy-2-phenylpentanoate;nitric acid
SMILESCCC(CC)C(O)(C(=O)OCC1[C@H]2CNC[C@@H]12)c1ccccc1.O=[N+]([O-])O
InChIInChI=1S/C19H27NO3.HNO3/c1-3-13(4-2)19(22,14-8-6-5-7-9-14)18(21)23-12-17-15-10-20-11-16(15)17;2-1(3)4/h5-9,13,15-17,20,22H,3-4,10-12H2,1-2H3;(H,2,3,4)/t15-,16+,17?,19?;
InChIKeyHKDMEZSVEJGCKN-YAIIRYSVSA-N
MW380.44 g/mol
LogP1.97
Rot. Bonds7

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

[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 3-ethyl-2-hydroxy-2-phenylpentanoate;nitric acid (PubChem CID 11545379) has the molecular formula C19H28N2O6 and a molecular weight of 380.44 g/mol. Its IUPAC name is [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 3-ethyl-2-hydroxy-2-phenylpentanoate;nitric acid.

Molecular Properties

Compound Name[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 3-ethyl-2-hydroxy-2-phenylpentanoate;nitric acid
PubChem CID11545379
Molecular FormulaC19H28N2O6
Molecular Weight380.44 g/mol
Exact Mass380.19
IUPAC Name[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 3-ethyl-2-hydroxy-2-phenylpentanoate;nitric acid
SMILESCCC(CC)C(O)(C(=O)OCC1[C@H]2CNC[C@@H]12)c1ccccc1.O=[N+]([O-])O
InChIInChI=1S/C19H27NO3.HNO3/c1-3-13(4-2)19(22,14-8-6-5-7-9-14)18(21)23-12-17-15-10-20-11-16(15)17;2-1(3)4/h5-9,13,15-17,20,22H,3-4,10-12H2,1-2H3;(H,2,3,4)/t15-,16+,17?,19?;
InChIKeyHKDMEZSVEJGCKN-YAIIRYSVSA-N
XLogP1.97
TPSA121.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-3-methyl-2-phenylbutanoate;butanedioic acid
CID 11640101
[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-2,2-diphenylacetate;butanoic acid
CID 11640190
[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 11551423
boric acid;heptyl 3-ethyl-2-hydroxy-2-phenylpentanoate
CID 69369426
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
3-azabicyclo[3.2.1]octan-8-ylmethyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate
CID 68553182
2-hydroxy-1-nitro-2-phenylpentan-1-one
CID 140977934
N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-N-methyl-2,2-diphenylacetamide;(Z)-but-2-enedioic acid
CID 11641003
(2S)-N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-N-methyl-2-(4-methylphenyl)-2-phenylacetamide
CID 11360090
propan-2-yl (2S)-2-hydroxy-3-nitro-2-phenylpropanoate
CID 125473919
(3,3-dimethyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate
CID 25032027

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 3-ethyl-2-hydroxy-2-phenylpentanoate;nitric acid?
The IUPAC name of [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 3-ethyl-2-hydroxy-2-phenylpentanoate;nitric acid (CID 11545379) is [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 3-ethyl-2-hydroxy-2-phenylpentanoate;nitric acid.
What is the SMILES notation for [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 3-ethyl-2-hydroxy-2-phenylpentanoate;nitric acid?
The canonical SMILES for [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 3-ethyl-2-hydroxy-2-phenylpentanoate;nitric acid is CCC(CC)C(O)(C(=O)OCC1[C@H]2CNC[C@@H]12)c1ccccc1.O=[N+]([O-])O.
What is the InChIKey of [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 3-ethyl-2-hydroxy-2-phenylpentanoate;nitric acid?
The InChIKey is HKDMEZSVEJGCKN-YAIIRYSVSA-N. The full InChI is InChI=1S/C19H27NO3.HNO3/c1-3-13(4-2)19(22,14-8-6-5-7-9-14)18(21)23-12-17-15-10-20-11-16(15)17;2-1(3)4/h5-9,13,15-17,20,22H,3-4,10-12H2,1-2H3;(H,2,3,4)/t15-,16+,17?,19?;.
What are the key properties of [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 3-ethyl-2-hydroxy-2-phenylpentanoate;nitric acid?
[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 3-ethyl-2-hydroxy-2-phenylpentanoate;nitric acid has a molecular weight of 380.44 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 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 3-ethyl-2-hydroxy-2-phenylpentanoate;nitric acid is sourced from PubChem (CID 11545379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).