(4S)-3-[(E,4S,5R)-5-methoxy-4-methyl-5-(4-nitrophenyl)pent-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one

C21H28N2O6 — CID 132849566

IUPAC(4S)-3-[(E,4S,5R)-5-methoxy-4-methyl-5-(4-nitrophenyl)pent-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCO[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H](C)/C=C/C(=O)N1C(=O)OC(C)(C)[C@@H]1C(C)C
InChIInChI=1S/C21H28N2O6/c1-13(2)19-21(4,5)29-20(25)22(19)17(24)12-7-14(3)18(28-6)15-8-10-16(11-9-15)23(26)27/h7-14,18-19H,1-6H3/b12-7+/t14-,18+,19-/m0/s1
InChIKeyOCRIOHFHLDZVPV-UNZBGCJCSA-N
MW404.46 g/mol
LogP4.26
Rot. Bonds7

About (4S)-3-[(E,4S,5R)-5-methoxy-4-methyl-5-(4-nitrophenyl)pent-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(E,4S,5R)-5-methoxy-4-methyl-5-(4-nitrophenyl)pent-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 132849566) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is (4S)-3-[(E,4S,5R)-5-methoxy-4-methyl-5-(4-nitrophenyl)pent-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(E,4S,5R)-5-methoxy-4-methyl-5-(4-nitrophenyl)pent-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID132849566
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name(4S)-3-[(E,4S,5R)-5-methoxy-4-methyl-5-(4-nitrophenyl)pent-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCO[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H](C)/C=C/C(=O)N1C(=O)OC(C)(C)[C@@H]1C(C)C
InChIInChI=1S/C21H28N2O6/c1-13(2)19-21(4,5)29-20(25)22(19)17(24)12-7-14(3)18(28-6)15-8-10-16(11-9-15)23(26)27/h7-14,18-19H,1-6H3/b12-7+/t14-,18+,19-/m0/s1
InChIKeyOCRIOHFHLDZVPV-UNZBGCJCSA-N
XLogP4.26
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4S)-3-[(E,4S,5R)-5-methoxy-4-methyl-5-(4-nitrophenyl)pent-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

3-[(E,4S,5R)-5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-5-(4-nitrophenyl)pent-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 132992429
(4S)-3-[(E,4S,5S)-5-methoxy-4-methylhex-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 132849567
3-hydroxy-4-[(1S,2R)-1-methoxy-1-(4-nitrophenyl)propan-2-yl]-2-phenyl-2H-furan-5-one
CID 102354322
3-[3-cyclopropyl-2-fluoro-3-(3-methoxyphenyl)propanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 134465985
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
(4S)-3-[(2R)-2-[[benzyl-[(1S)-1-phenylethyl]amino]methyl]-3-methylbutanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 101367508
dimethyl 2-[1-(4-nitrophenyl)ethyl]propanedioate
CID 19027104
(2S,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanal
CID 11858496
2-(4-nitrophenyl)-3-propan-2-yloxirane
CID 175233760
3-methoxy-3-(4-nitrophenyl)-2-oxopropanehydrazide
CID 57312617
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
2,2-bis(4-nitrophenyl)acetic acid
CID 12768595

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(E,4S,5R)-5-methoxy-4-methyl-5-(4-nitrophenyl)pent-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(E,4S,5R)-5-methoxy-4-methyl-5-(4-nitrophenyl)pent-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one (CID 132849566) is (4S)-3-[(E,4S,5R)-5-methoxy-4-methyl-5-(4-nitrophenyl)pent-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(E,4S,5R)-5-methoxy-4-methyl-5-(4-nitrophenyl)pent-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(E,4S,5R)-5-methoxy-4-methyl-5-(4-nitrophenyl)pent-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one is CO[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H](C)/C=C/C(=O)N1C(=O)OC(C)(C)[C@@H]1C(C)C.
What is the InChIKey of (4S)-3-[(E,4S,5R)-5-methoxy-4-methyl-5-(4-nitrophenyl)pent-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is OCRIOHFHLDZVPV-UNZBGCJCSA-N. The full InChI is InChI=1S/C21H28N2O6/c1-13(2)19-21(4,5)29-20(25)22(19)17(24)12-7-14(3)18(28-6)15-8-10-16(11-9-15)23(26)27/h7-14,18-19H,1-6H3/b12-7+/t14-,18+,19-/m0/s1.
What are the key properties of (4S)-3-[(E,4S,5R)-5-methoxy-4-methyl-5-(4-nitrophenyl)pent-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(E,4S,5R)-5-methoxy-4-methyl-5-(4-nitrophenyl)pent-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 404.46 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(E,4S,5R)-5-methoxy-4-methyl-5-(4-nitrophenyl)pent-2-enoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 132849566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).