(2S)-2-(2-fluoro-5-nitrophenyl)-4-(2-isocyanopropan-2-yloxy)butan-2-amine

C14H18FN3O3 — CID 58562958

IUPAC(2S)-2-(2-fluoro-5-nitrophenyl)-4-(2-isocyanopropan-2-yloxy)butan-2-amine
SMILES[C-]#[N+]C(C)(C)OCC[C@](C)(N)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C14H18FN3O3/c1-13(2,17-4)21-8-7-14(3,16)11-9-10(18(19)20)5-6-12(11)15/h5-6,9H,7-8,16H2,1-3H3/t14-/m0/s1
InChIKeyIDAKBKJEVWKWED-AWEZNQCLSA-N
MW295.31 g/mol
LogP2.97
Rot. Bonds6

About (2S)-2-(2-fluoro-5-nitrophenyl)-4-(2-isocyanopropan-2-yloxy)butan-2-amine

(2S)-2-(2-fluoro-5-nitrophenyl)-4-(2-isocyanopropan-2-yloxy)butan-2-amine (PubChem CID 58562958) has the molecular formula C14H18FN3O3 and a molecular weight of 295.31 g/mol. Its IUPAC name is (2S)-2-(2-fluoro-5-nitrophenyl)-4-(2-isocyanopropan-2-yloxy)butan-2-amine.

Molecular Properties

Compound Name(2S)-2-(2-fluoro-5-nitrophenyl)-4-(2-isocyanopropan-2-yloxy)butan-2-amine
PubChem CID58562958
Molecular FormulaC14H18FN3O3
Molecular Weight295.31 g/mol
Exact Mass295.13
IUPAC Name(2S)-2-(2-fluoro-5-nitrophenyl)-4-(2-isocyanopropan-2-yloxy)butan-2-amine
SMILES[C-]#[N+]C(C)(C)OCC[C@](C)(N)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C14H18FN3O3/c1-13(2,17-4)21-8-7-14(3,16)11-9-10(18(19)20)5-6-12(11)15/h5-6,9H,7-8,16H2,1-3H3/t14-/m0/s1
InChIKeyIDAKBKJEVWKWED-AWEZNQCLSA-N
XLogP2.97
TPSA82.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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 (2S)-2-(2-fluoro-5-nitrophenyl)-4-(2-isocyanopropan-2-yloxy)butan-2-amine?
The IUPAC name of (2S)-2-(2-fluoro-5-nitrophenyl)-4-(2-isocyanopropan-2-yloxy)butan-2-amine (CID 58562958) is (2S)-2-(2-fluoro-5-nitrophenyl)-4-(2-isocyanopropan-2-yloxy)butan-2-amine.
What is the SMILES notation for (2S)-2-(2-fluoro-5-nitrophenyl)-4-(2-isocyanopropan-2-yloxy)butan-2-amine?
The canonical SMILES for (2S)-2-(2-fluoro-5-nitrophenyl)-4-(2-isocyanopropan-2-yloxy)butan-2-amine is [C-]#[N+]C(C)(C)OCC[C@](C)(N)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of (2S)-2-(2-fluoro-5-nitrophenyl)-4-(2-isocyanopropan-2-yloxy)butan-2-amine?
The InChIKey is IDAKBKJEVWKWED-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H18FN3O3/c1-13(2,17-4)21-8-7-14(3,16)11-9-10(18(19)20)5-6-12(11)15/h5-6,9H,7-8,16H2,1-3H3/t14-/m0/s1.
What are the key properties of (2S)-2-(2-fluoro-5-nitrophenyl)-4-(2-isocyanopropan-2-yloxy)butan-2-amine?
(2S)-2-(2-fluoro-5-nitrophenyl)-4-(2-isocyanopropan-2-yloxy)butan-2-amine has a molecular weight of 295.31 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-fluoro-5-nitrophenyl)-4-(2-isocyanopropan-2-yloxy)butan-2-amine is sourced from PubChem (CID 58562958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).