ethyl (Z)-2-[(2S)-1-nitropropan-2-yl]-3-[[(1R)-1-phenylethyl]amino]but-2-enoate

C17H24N2O4 — CID 10591794

IUPACethyl (Z)-2-[(2S)-1-nitropropan-2-yl]-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
SMILESCCOC(=O)/C(=C(/C)N[C@H](C)c1ccccc1)[C@H](C)C[N+](=O)[O-]
InChIInChI=1S/C17H24N2O4/c1-5-23-17(20)16(12(2)11-19(21)22)14(4)18-13(3)15-9-7-6-8-10-15/h6-10,12-13,18H,5,11H2,1-4H3/b16-14-/t12-,13-/m1/s1
InChIKeyIHPQUJVKODHONV-ZJWOPCONSA-N
MW320.39 g/mol
LogP3.09
Rot. Bonds8

About ethyl (Z)-2-[(2S)-1-nitropropan-2-yl]-3-[[(1R)-1-phenylethyl]amino]but-2-enoate

ethyl (Z)-2-[(2S)-1-nitropropan-2-yl]-3-[[(1R)-1-phenylethyl]amino]but-2-enoate (PubChem CID 10591794) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is ethyl (Z)-2-[(2S)-1-nitropropan-2-yl]-3-[[(1R)-1-phenylethyl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[(2S)-1-nitropropan-2-yl]-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
PubChem CID10591794
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Nameethyl (Z)-2-[(2S)-1-nitropropan-2-yl]-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
SMILESCCOC(=O)/C(=C(/C)N[C@H](C)c1ccccc1)[C@H](C)C[N+](=O)[O-]
InChIInChI=1S/C17H24N2O4/c1-5-23-17(20)16(12(2)11-19(21)22)14(4)18-13(3)15-9-7-6-8-10-15/h6-10,12-13,18H,5,11H2,1-4H3/b16-14-/t12-,13-/m1/s1
InChIKeyIHPQUJVKODHONV-ZJWOPCONSA-N
XLogP3.09
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.09
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[(2S)-1-nitropropan-2-yl]-3-[[(1R)-1-phenylethyl]amino]but-2-enoate?
The IUPAC name of ethyl (Z)-2-[(2S)-1-nitropropan-2-yl]-3-[[(1R)-1-phenylethyl]amino]but-2-enoate (CID 10591794) is ethyl (Z)-2-[(2S)-1-nitropropan-2-yl]-3-[[(1R)-1-phenylethyl]amino]but-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[(2S)-1-nitropropan-2-yl]-3-[[(1R)-1-phenylethyl]amino]but-2-enoate?
The canonical SMILES for ethyl (Z)-2-[(2S)-1-nitropropan-2-yl]-3-[[(1R)-1-phenylethyl]amino]but-2-enoate is CCOC(=O)/C(=C(/C)N[C@H](C)c1ccccc1)[C@H](C)C[N+](=O)[O-].
What is the InChIKey of ethyl (Z)-2-[(2S)-1-nitropropan-2-yl]-3-[[(1R)-1-phenylethyl]amino]but-2-enoate?
The InChIKey is IHPQUJVKODHONV-ZJWOPCONSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-5-23-17(20)16(12(2)11-19(21)22)14(4)18-13(3)15-9-7-6-8-10-15/h6-10,12-13,18H,5,11H2,1-4H3/b16-14-/t12-,13-/m1/s1.
What are the key properties of ethyl (Z)-2-[(2S)-1-nitropropan-2-yl]-3-[[(1R)-1-phenylethyl]amino]but-2-enoate?
ethyl (Z)-2-[(2S)-1-nitropropan-2-yl]-3-[[(1R)-1-phenylethyl]amino]but-2-enoate has a molecular weight of 320.39 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[(2S)-1-nitropropan-2-yl]-3-[[(1R)-1-phenylethyl]amino]but-2-enoate is sourced from PubChem (CID 10591794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).