(3S)-3-(2-fluoro-5-nitrophenyl)-1-(isocyanomethoxy)pentan-3-amine

C13H16FN3O3 — CID 58562925

IUPAC(3S)-3-(2-fluoro-5-nitrophenyl)-1-(isocyanomethoxy)pentan-3-amine
SMILES[C-]#[N+]COCC[C@@](N)(CC)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H16FN3O3/c1-3-13(15,6-7-20-9-16-2)11-8-10(17(18)19)4-5-12(11)14/h4-5,8H,3,6-7,9,15H2,1H3/t13-/m0/s1
InChIKeyCYPIMXBYGOLULP-ZDUSSCGKSA-N
MW281.29 g/mol
LogP2.58
Rot. Bonds7

About (3S)-3-(2-fluoro-5-nitrophenyl)-1-(isocyanomethoxy)pentan-3-amine

(3S)-3-(2-fluoro-5-nitrophenyl)-1-(isocyanomethoxy)pentan-3-amine (PubChem CID 58562925) has the molecular formula C13H16FN3O3 and a molecular weight of 281.29 g/mol. Its IUPAC name is (3S)-3-(2-fluoro-5-nitrophenyl)-1-(isocyanomethoxy)pentan-3-amine.

Molecular Properties

Compound Name(3S)-3-(2-fluoro-5-nitrophenyl)-1-(isocyanomethoxy)pentan-3-amine
PubChem CID58562925
Molecular FormulaC13H16FN3O3
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC Name(3S)-3-(2-fluoro-5-nitrophenyl)-1-(isocyanomethoxy)pentan-3-amine
SMILES[C-]#[N+]COCC[C@@](N)(CC)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H16FN3O3/c1-3-13(15,6-7-20-9-16-2)11-8-10(17(18)19)4-5-12(11)14/h4-5,8H,3,6-7,9,15H2,1H3/t13-/m0/s1
InChIKeyCYPIMXBYGOLULP-ZDUSSCGKSA-N
XLogP2.58
TPSA82.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (3S)-3-(2-fluoro-5-nitrophenyl)-1-(isocyanomethoxy)pentan-3-amine?
The IUPAC name of (3S)-3-(2-fluoro-5-nitrophenyl)-1-(isocyanomethoxy)pentan-3-amine (CID 58562925) is (3S)-3-(2-fluoro-5-nitrophenyl)-1-(isocyanomethoxy)pentan-3-amine.
What is the SMILES notation for (3S)-3-(2-fluoro-5-nitrophenyl)-1-(isocyanomethoxy)pentan-3-amine?
The canonical SMILES for (3S)-3-(2-fluoro-5-nitrophenyl)-1-(isocyanomethoxy)pentan-3-amine is [C-]#[N+]COCC[C@@](N)(CC)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of (3S)-3-(2-fluoro-5-nitrophenyl)-1-(isocyanomethoxy)pentan-3-amine?
The InChIKey is CYPIMXBYGOLULP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16FN3O3/c1-3-13(15,6-7-20-9-16-2)11-8-10(17(18)19)4-5-12(11)14/h4-5,8H,3,6-7,9,15H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-3-(2-fluoro-5-nitrophenyl)-1-(isocyanomethoxy)pentan-3-amine?
(3S)-3-(2-fluoro-5-nitrophenyl)-1-(isocyanomethoxy)pentan-3-amine has a molecular weight of 281.29 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-fluoro-5-nitrophenyl)-1-(isocyanomethoxy)pentan-3-amine is sourced from PubChem (CID 58562925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).