(2R,3S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-(3-nitrophenyl)oxirane-2-carboxamide

C19H20N2O5 — CID 102308322

IUPAC(2R,3S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-(3-nitrophenyl)oxirane-2-carboxamide
SMILESC[C@@H]([C@@H](O)c1ccccc1)N(C)C(=O)[C@@H]1O[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O5/c1-12(16(22)13-7-4-3-5-8-13)20(2)19(23)18-17(26-18)14-9-6-10-15(11-14)21(24)25/h3-12,16-18,22H,1-2H3/t12-,16+,17-,18+/m0/s1
InChIKeyUBYDAONGJWFWJQ-PSMGESJCSA-N
MW356.38 g/mol
LogP2.62
Rot. Bonds6

About (2R,3S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-(3-nitrophenyl)oxirane-2-carboxamide

(2R,3S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-(3-nitrophenyl)oxirane-2-carboxamide (PubChem CID 102308322) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is (2R,3S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-(3-nitrophenyl)oxirane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-(3-nitrophenyl)oxirane-2-carboxamide
PubChem CID102308322
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name(2R,3S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-(3-nitrophenyl)oxirane-2-carboxamide
SMILESC[C@@H]([C@@H](O)c1ccccc1)N(C)C(=O)[C@@H]1O[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H20N2O5/c1-12(16(22)13-7-4-3-5-8-13)20(2)19(23)18-17(26-18)14-9-6-10-15(11-14)21(24)25/h3-12,16-18,22H,1-2H3/t12-,16+,17-,18+/m0/s1
InChIKeyUBYDAONGJWFWJQ-PSMGESJCSA-N
XLogP2.62
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R)-3-(3-nitrophenyl)oxiran-2-yl]-phenylmethanone
CID 11230992
(3-nitrophenyl)-(3-phenyloxiran-2-yl)methanone
CID 14468067
ethyl (2R,3R)-3-(3-nitrophenyl)oxirane-2-carboxylate
CID 101247009
N-(1-hydroxy-1-phenylpropan-2-yl)-N-methyl-2-(4-nitrophenoxy)acetamide
CID 54856792
[4-(dimethylaminodiazenyl)phenyl]-[3-(3-nitrophenyl)oxiran-2-yl]methanone
CID 172965175
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-4-nitrobenzenesulfonamide
CID 7062737
(1R,2S)-2-methyl-1-(3-nitrophenyl)propane-1,3-diol
CID 46854012
(S)-(3-nitrophenyl)-phenylmethanol
CID 15984760
(3R)-3-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-(2-nitrophenyl)propanamide
CID 11199140
4-methyl-3-(3-nitrophenyl)pentan-2-ol
CID 56637223
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzamide;N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzamide
CID 158962259

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-(3-nitrophenyl)oxirane-2-carboxamide?
The IUPAC name of (2R,3S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-(3-nitrophenyl)oxirane-2-carboxamide (CID 102308322) is (2R,3S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-(3-nitrophenyl)oxirane-2-carboxamide.
What is the SMILES notation for (2R,3S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-(3-nitrophenyl)oxirane-2-carboxamide?
The canonical SMILES for (2R,3S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-(3-nitrophenyl)oxirane-2-carboxamide is C[C@@H]([C@@H](O)c1ccccc1)N(C)C(=O)[C@@H]1O[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2R,3S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-(3-nitrophenyl)oxirane-2-carboxamide?
The InChIKey is UBYDAONGJWFWJQ-PSMGESJCSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-12(16(22)13-7-4-3-5-8-13)20(2)19(23)18-17(26-18)14-9-6-10-15(11-14)21(24)25/h3-12,16-18,22H,1-2H3/t12-,16+,17-,18+/m0/s1.
What are the key properties of (2R,3S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-(3-nitrophenyl)oxirane-2-carboxamide?
(2R,3S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-(3-nitrophenyl)oxirane-2-carboxamide has a molecular weight of 356.38 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-(3-nitrophenyl)oxirane-2-carboxamide is sourced from PubChem (CID 102308322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).