ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-nitro-4-phenylbutanoate

C17H23NO6 — CID 10854423

IUPACethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-nitro-4-phenylbutanoate
SMILESCCOC(=O)C[C@@H](C(c1ccccc1)[N+](=O)[O-])[C@H]1COC(C)(C)O1
InChIInChI=1S/C17H23NO6/c1-4-22-15(19)10-13(14-11-23-17(2,3)24-14)16(18(20)21)12-8-6-5-7-9-12/h5-9,13-14,16H,4,10-11H2,1-3H3/t13-,14-,16?/m1/s1
InChIKeyLJGCWIKVTKMLIJ-UIDSBSESSA-N
MW337.37 g/mol
LogP2.73
Rot. Bonds7

About ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-nitro-4-phenylbutanoate

ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-nitro-4-phenylbutanoate (PubChem CID 10854423) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-nitro-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-nitro-4-phenylbutanoate
PubChem CID10854423
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Nameethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-nitro-4-phenylbutanoate
SMILESCCOC(=O)C[C@@H](C(c1ccccc1)[N+](=O)[O-])[C@H]1COC(C)(C)O1
InChIInChI=1S/C17H23NO6/c1-4-22-15(19)10-13(14-11-23-17(2,3)24-14)16(18(20)21)12-8-6-5-7-9-12/h5-9,13-14,16H,4,10-11H2,1-3H3/t13-,14-,16?/m1/s1
InChIKeyLJGCWIKVTKMLIJ-UIDSBSESSA-N
XLogP2.73
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-nitro-4-phenylbutanoate?
The IUPAC name of ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-nitro-4-phenylbutanoate (CID 10854423) is ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-nitro-4-phenylbutanoate.
What is the SMILES notation for ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-nitro-4-phenylbutanoate?
The canonical SMILES for ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-nitro-4-phenylbutanoate is CCOC(=O)C[C@@H](C(c1ccccc1)[N+](=O)[O-])[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-nitro-4-phenylbutanoate?
The InChIKey is LJGCWIKVTKMLIJ-UIDSBSESSA-N. The full InChI is InChI=1S/C17H23NO6/c1-4-22-15(19)10-13(14-11-23-17(2,3)24-14)16(18(20)21)12-8-6-5-7-9-12/h5-9,13-14,16H,4,10-11H2,1-3H3/t13-,14-,16?/m1/s1.
What are the key properties of ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-nitro-4-phenylbutanoate?
ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-nitro-4-phenylbutanoate has a molecular weight of 337.37 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-nitro-4-phenylbutanoate is sourced from PubChem (CID 10854423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).