tert-butyl (2S)-2-[[(2-fluoro-4-nitrophenyl)-(hydroxyamino)methylidene]amino]-3-phenylpropanoate

C20H22FN3O5 — CID 118469800

IUPACtert-butyl (2S)-2-[[(2-fluoro-4-nitrophenyl)-(hydroxyamino)methylidene]amino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)/N=C(\NO)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C20H22FN3O5/c1-20(2,3)29-19(25)17(11-13-7-5-4-6-8-13)22-18(23-26)15-10-9-14(24(27)28)12-16(15)21/h4-10,12,17,26H,11H2,1-3H3,(H,22,23)/t17-/m0/s1
InChIKeyBKXZEHLYRSFNTC-KRWDZBQOSA-N
MW403.41 g/mol
LogP3.41
Rot. Bonds6

About tert-butyl (2S)-2-[[(2-fluoro-4-nitrophenyl)-(hydroxyamino)methylidene]amino]-3-phenylpropanoate

tert-butyl (2S)-2-[[(2-fluoro-4-nitrophenyl)-(hydroxyamino)methylidene]amino]-3-phenylpropanoate (PubChem CID 118469800) has the molecular formula C20H22FN3O5 and a molecular weight of 403.41 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2-fluoro-4-nitrophenyl)-(hydroxyamino)methylidene]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2-fluoro-4-nitrophenyl)-(hydroxyamino)methylidene]amino]-3-phenylpropanoate
PubChem CID118469800
Molecular FormulaC20H22FN3O5
Molecular Weight403.41 g/mol
Exact Mass403.15
IUPAC Nametert-butyl (2S)-2-[[(2-fluoro-4-nitrophenyl)-(hydroxyamino)methylidene]amino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)/N=C(\NO)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C20H22FN3O5/c1-20(2,3)29-19(25)17(11-13-7-5-4-6-8-13)22-18(23-26)15-10-9-14(24(27)28)12-16(15)21/h4-10,12,17,26H,11H2,1-3H3,(H,22,23)/t17-/m0/s1
InChIKeyBKXZEHLYRSFNTC-KRWDZBQOSA-N
XLogP3.41
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 tert-butyl (2S)-2-[[(2-fluoro-4-nitrophenyl)-(hydroxyamino)methylidene]amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2-fluoro-4-nitrophenyl)-(hydroxyamino)methylidene]amino]-3-phenylpropanoate (CID 118469800) is tert-butyl (2S)-2-[[(2-fluoro-4-nitrophenyl)-(hydroxyamino)methylidene]amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2-fluoro-4-nitrophenyl)-(hydroxyamino)methylidene]amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2-fluoro-4-nitrophenyl)-(hydroxyamino)methylidene]amino]-3-phenylpropanoate is CC(C)(C)OC(=O)[C@H](Cc1ccccc1)/N=C(\NO)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of tert-butyl (2S)-2-[[(2-fluoro-4-nitrophenyl)-(hydroxyamino)methylidene]amino]-3-phenylpropanoate?
The InChIKey is BKXZEHLYRSFNTC-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22FN3O5/c1-20(2,3)29-19(25)17(11-13-7-5-4-6-8-13)22-18(23-26)15-10-9-14(24(27)28)12-16(15)21/h4-10,12,17,26H,11H2,1-3H3,(H,22,23)/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2-fluoro-4-nitrophenyl)-(hydroxyamino)methylidene]amino]-3-phenylpropanoate?
tert-butyl (2S)-2-[[(2-fluoro-4-nitrophenyl)-(hydroxyamino)methylidene]amino]-3-phenylpropanoate has a molecular weight of 403.41 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2-fluoro-4-nitrophenyl)-(hydroxyamino)methylidene]amino]-3-phenylpropanoate is sourced from PubChem (CID 118469800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).