ethyl (E)-3-methyl-5-[(2S,3S)-3-(4-nitrophenyl)oxiran-2-yl]pent-2-enoate

C16H19NO5 — CID 46188100

IUPACethyl (E)-3-methyl-5-[(2S,3S)-3-(4-nitrophenyl)oxiran-2-yl]pent-2-enoate
SMILESCCOC(=O)/C=C(\C)CC[C@@H]1O[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19NO5/c1-3-21-15(18)10-11(2)4-9-14-16(22-14)12-5-7-13(8-6-12)17(19)20/h5-8,10,14,16H,3-4,9H2,1-2H3/b11-10+/t14-,16-/m0/s1
InChIKeyBVOSUAKSQQWXAR-BJCHZKIZSA-N
MW305.33 g/mol
LogP3.32
Rot. Bonds7

About ethyl (E)-3-methyl-5-[(2S,3S)-3-(4-nitrophenyl)oxiran-2-yl]pent-2-enoate

ethyl (E)-3-methyl-5-[(2S,3S)-3-(4-nitrophenyl)oxiran-2-yl]pent-2-enoate (PubChem CID 46188100) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is ethyl (E)-3-methyl-5-[(2S,3S)-3-(4-nitrophenyl)oxiran-2-yl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-methyl-5-[(2S,3S)-3-(4-nitrophenyl)oxiran-2-yl]pent-2-enoate
PubChem CID46188100
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Nameethyl (E)-3-methyl-5-[(2S,3S)-3-(4-nitrophenyl)oxiran-2-yl]pent-2-enoate
SMILESCCOC(=O)/C=C(\C)CC[C@@H]1O[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19NO5/c1-3-21-15(18)10-11(2)4-9-14-16(22-14)12-5-7-13(8-6-12)17(19)20/h5-8,10,14,16H,3-4,9H2,1-2H3/b11-10+/t14-,16-/m0/s1
InChIKeyBVOSUAKSQQWXAR-BJCHZKIZSA-N
XLogP3.32
TPSA81.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanol
CID 15678237
ethyl (2R,4R,5S)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 102093716
ethyl (2S,4R,5R)-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 23239554
ethyl 5-(4-nitrophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 15501175
ethyl 5-(4-nitrophenyl)-2-sulfanylidene-1,3-oxazolidine-4-carboxylate
CID 71369510
ethyl 2-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718690
ethyl (E)-5-(4-nitrophenyl)pent-2-en-4-ynoate
CID 87590102
ethyl (Z)-3-(3-nitrophenyl)-4-oxopent-2-enoate
CID 19857193
ethyl 3-(4-nitroanilino)prop-2-enoate
CID 4083946
[4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]phenyl] 4-nitrobenzoate
CID 57236500
ethyl (2R,4S,5R)-4-methyl-2,5-bis(4-nitrophenyl)-1,3-dioxolane-4-carboxylate
CID 135069192
2,2,2-triethoxy-4,5-bis(4-nitrophenyl)-1,3,2λ5-dioxaphospholane
CID 23416862

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-methyl-5-[(2S,3S)-3-(4-nitrophenyl)oxiran-2-yl]pent-2-enoate?
The IUPAC name of ethyl (E)-3-methyl-5-[(2S,3S)-3-(4-nitrophenyl)oxiran-2-yl]pent-2-enoate (CID 46188100) is ethyl (E)-3-methyl-5-[(2S,3S)-3-(4-nitrophenyl)oxiran-2-yl]pent-2-enoate.
What is the SMILES notation for ethyl (E)-3-methyl-5-[(2S,3S)-3-(4-nitrophenyl)oxiran-2-yl]pent-2-enoate?
The canonical SMILES for ethyl (E)-3-methyl-5-[(2S,3S)-3-(4-nitrophenyl)oxiran-2-yl]pent-2-enoate is CCOC(=O)/C=C(\C)CC[C@@H]1O[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (E)-3-methyl-5-[(2S,3S)-3-(4-nitrophenyl)oxiran-2-yl]pent-2-enoate?
The InChIKey is BVOSUAKSQQWXAR-BJCHZKIZSA-N. The full InChI is InChI=1S/C16H19NO5/c1-3-21-15(18)10-11(2)4-9-14-16(22-14)12-5-7-13(8-6-12)17(19)20/h5-8,10,14,16H,3-4,9H2,1-2H3/b11-10+/t14-,16-/m0/s1.
What are the key properties of ethyl (E)-3-methyl-5-[(2S,3S)-3-(4-nitrophenyl)oxiran-2-yl]pent-2-enoate?
ethyl (E)-3-methyl-5-[(2S,3S)-3-(4-nitrophenyl)oxiran-2-yl]pent-2-enoate has a molecular weight of 305.33 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-methyl-5-[(2S,3S)-3-(4-nitrophenyl)oxiran-2-yl]pent-2-enoate is sourced from PubChem (CID 46188100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).