tert-butyl (E,2R)-2-(2-methylpropyl)-2-nitro-5-phenylpent-4-enoate

C19H27NO4 — CID 56835696

IUPACtert-butyl (E,2R)-2-(2-methylpropyl)-2-nitro-5-phenylpent-4-enoate
SMILESCC(C)C[C@@](C/C=C/c1ccccc1)(C(=O)OC(C)(C)C)[N+](=O)[O-]
InChIInChI=1S/C19H27NO4/c1-15(2)14-19(20(22)23,17(21)24-18(3,4)5)13-9-12-16-10-7-6-8-11-16/h6-12,15H,13-14H2,1-5H3/b12-9+/t19-/m0/s1
InChIKeyZXDZVBXHGPWWCS-DLENHJPASA-N
MW333.43 g/mol
LogP4.49
Rot. Bonds7

About tert-butyl (E,2R)-2-(2-methylpropyl)-2-nitro-5-phenylpent-4-enoate

tert-butyl (E,2R)-2-(2-methylpropyl)-2-nitro-5-phenylpent-4-enoate (PubChem CID 56835696) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl (E,2R)-2-(2-methylpropyl)-2-nitro-5-phenylpent-4-enoate.

Molecular Properties

Compound Nametert-butyl (E,2R)-2-(2-methylpropyl)-2-nitro-5-phenylpent-4-enoate
PubChem CID56835696
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Nametert-butyl (E,2R)-2-(2-methylpropyl)-2-nitro-5-phenylpent-4-enoate
SMILESCC(C)C[C@@](C/C=C/c1ccccc1)(C(=O)OC(C)(C)C)[N+](=O)[O-]
InChIInChI=1S/C19H27NO4/c1-15(2)14-19(20(22)23,17(21)24-18(3,4)5)13-9-12-16-10-7-6-8-11-16/h6-12,15H,13-14H2,1-5H3/b12-9+/t19-/m0/s1
InChIKeyZXDZVBXHGPWWCS-DLENHJPASA-N
XLogP4.49
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-4-methyl-4-nitropent-1-enyl]benzene
CID 12811933
diethyl 2-methyl-2-[(E)-3-phenylprop-2-enyl]propanedioate
CID 10957226
(Z)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-methylpropyl)-6-phenylhex-5-enoic acid
CID 70187156
tert-butyl (E)-2-methylidene-3-nitro-5-phenylpent-4-enoate
CID 174854363
N-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]-1-phenylmethanimine oxide
CID 46868396
diethyl 2-(3-phenylprop-2-enyl)-2-prop-2-ynylpropanedioate
CID 73086345
(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-4-enoate
CID 7009100
3,3-dimethyl-2-methylidene-6-phenylhex-5-enoic acid
CID 174312615
[(E)-4,4-bis(methoxymethyl)-5-methylhex-1-enyl]benzene
CID 19985308
S-[(E,3S,4R)-4-nitro-1-phenylpent-1-en-3-yl] ethanethioate
CID 66559307
2,4-dimethyl-1-(3-phenylprop-2-enylamino)pentan-2-ol
CID 77113961
[(E)-3-nitrobut-1-enyl]benzene
CID 88669673

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,2R)-2-(2-methylpropyl)-2-nitro-5-phenylpent-4-enoate?
The IUPAC name of tert-butyl (E,2R)-2-(2-methylpropyl)-2-nitro-5-phenylpent-4-enoate (CID 56835696) is tert-butyl (E,2R)-2-(2-methylpropyl)-2-nitro-5-phenylpent-4-enoate.
What is the SMILES notation for tert-butyl (E,2R)-2-(2-methylpropyl)-2-nitro-5-phenylpent-4-enoate?
The canonical SMILES for tert-butyl (E,2R)-2-(2-methylpropyl)-2-nitro-5-phenylpent-4-enoate is CC(C)C[C@@](C/C=C/c1ccccc1)(C(=O)OC(C)(C)C)[N+](=O)[O-].
What is the InChIKey of tert-butyl (E,2R)-2-(2-methylpropyl)-2-nitro-5-phenylpent-4-enoate?
The InChIKey is ZXDZVBXHGPWWCS-DLENHJPASA-N. The full InChI is InChI=1S/C19H27NO4/c1-15(2)14-19(20(22)23,17(21)24-18(3,4)5)13-9-12-16-10-7-6-8-11-16/h6-12,15H,13-14H2,1-5H3/b12-9+/t19-/m0/s1.
What are the key properties of tert-butyl (E,2R)-2-(2-methylpropyl)-2-nitro-5-phenylpent-4-enoate?
tert-butyl (E,2R)-2-(2-methylpropyl)-2-nitro-5-phenylpent-4-enoate has a molecular weight of 333.43 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,2R)-2-(2-methylpropyl)-2-nitro-5-phenylpent-4-enoate is sourced from PubChem (CID 56835696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).