N-[(1S,2R)-2-hydroxy-1-[(1S)-2-methylcyclopropyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-oxo-2-phenylacetonitrilium

C19H24NO4+ — CID 89374004

IUPACN-[(1S,2R)-2-hydroxy-1-[(1S)-2-methylcyclopropyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-oxo-2-phenylacetonitrilium
SMILESCC1C[C@@H]1[C@H]([N+]#CC(=O)c1ccccc1)[C@@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C19H24NO4/c1-12-10-14(12)16(17(22)18(23)24-19(2,3)4)20-11-15(21)13-8-6-5-7-9-13/h5-9,12,14,16-17,22H,10H2,1-4H3/q+1/t12?,14-,16-,17+/m0/s1
InChIKeyHSGVFHSOMHYUQL-RYLNMFRWSA-N
MW330.40 g/mol
LogP2.93
Rot. Bonds4

About N-[(1S,2R)-2-hydroxy-1-[(1S)-2-methylcyclopropyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-oxo-2-phenylacetonitrilium

N-[(1S,2R)-2-hydroxy-1-[(1S)-2-methylcyclopropyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-oxo-2-phenylacetonitrilium (PubChem CID 89374004) has the molecular formula C19H24NO4+ and a molecular weight of 330.40 g/mol. Its IUPAC name is N-[(1S,2R)-2-hydroxy-1-[(1S)-2-methylcyclopropyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-oxo-2-phenylacetonitrilium.

Molecular Properties

Compound NameN-[(1S,2R)-2-hydroxy-1-[(1S)-2-methylcyclopropyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-oxo-2-phenylacetonitrilium
PubChem CID89374004
Molecular FormulaC19H24NO4+
Molecular Weight330.40 g/mol
Exact Mass330.17
IUPAC NameN-[(1S,2R)-2-hydroxy-1-[(1S)-2-methylcyclopropyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-oxo-2-phenylacetonitrilium
SMILESCC1C[C@@H]1[C@H]([N+]#CC(=O)c1ccccc1)[C@@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C19H24NO4/c1-12-10-14(12)16(17(22)18(23)24-19(2,3)4)20-11-15(21)13-8-6-5-7-9-13/h5-9,12,14,16-17,22H,10H2,1-4H3/q+1/t12?,14-,16-,17+/m0/s1
InChIKeyHSGVFHSOMHYUQL-RYLNMFRWSA-N
XLogP2.93
TPSA67.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_cyanide', 'substructure': 'N/A'}

Analyze N-[(1S,2R)-2-hydroxy-1-[(1S)-2-methylcyclopropyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-oxo-2-phenylacetonitrilium 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

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
trans-tert-butyl (1S,2S)-2-benzoylcyclopropane-1-carboxylate
CID 12996560
tert-butyl 3-chloro-3-oxo-2-phenylpropanoate
CID 20529658
tert-butyl 3-oxo-3-phenyl-2-pyrrolidin-1-ylpropanoate
CID 70409759
benzoic acid;tert-butyl carbamate;methanethiol
CID 168913847
2-[[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-phenylethyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120976998
tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-cyclopropylbutanoate
CID 164671324
tert-butyl (2R)-2-benzamidopropanoate
CID 81004223
tert-butyl 2-benzoyl-3,3,3-trifluoropropanoate
CID 15001701
tert-butyl (2R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 68838007
tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 7021090

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-hydroxy-1-[(1S)-2-methylcyclopropyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-oxo-2-phenylacetonitrilium?
The IUPAC name of N-[(1S,2R)-2-hydroxy-1-[(1S)-2-methylcyclopropyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-oxo-2-phenylacetonitrilium (CID 89374004) is N-[(1S,2R)-2-hydroxy-1-[(1S)-2-methylcyclopropyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-oxo-2-phenylacetonitrilium.
What is the SMILES notation for N-[(1S,2R)-2-hydroxy-1-[(1S)-2-methylcyclopropyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-oxo-2-phenylacetonitrilium?
The canonical SMILES for N-[(1S,2R)-2-hydroxy-1-[(1S)-2-methylcyclopropyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-oxo-2-phenylacetonitrilium is CC1C[C@@H]1[C@H]([N+]#CC(=O)c1ccccc1)[C@@H](O)C(=O)OC(C)(C)C.
What is the InChIKey of N-[(1S,2R)-2-hydroxy-1-[(1S)-2-methylcyclopropyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-oxo-2-phenylacetonitrilium?
The InChIKey is HSGVFHSOMHYUQL-RYLNMFRWSA-N. The full InChI is InChI=1S/C19H24NO4/c1-12-10-14(12)16(17(22)18(23)24-19(2,3)4)20-11-15(21)13-8-6-5-7-9-13/h5-9,12,14,16-17,22H,10H2,1-4H3/q+1/t12?,14-,16-,17+/m0/s1.
What are the key properties of N-[(1S,2R)-2-hydroxy-1-[(1S)-2-methylcyclopropyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-oxo-2-phenylacetonitrilium?
N-[(1S,2R)-2-hydroxy-1-[(1S)-2-methylcyclopropyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-oxo-2-phenylacetonitrilium has a molecular weight of 330.40 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-hydroxy-1-[(1S)-2-methylcyclopropyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-oxo-2-phenylacetonitrilium is sourced from PubChem (CID 89374004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).