(8S)-8-(2-fluoro-5-nitrophenyl)-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-6-amine

C13H14FN3O3 — CID 58304318

IUPAC(8S)-8-(2-fluoro-5-nitrophenyl)-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-6-amine
SMILESC[C@]1(c2cc([N+](=O)[O-])ccc2F)N=C(N)OCC12CC2
InChIInChI=1S/C13H14FN3O3/c1-12(13(4-5-13)7-20-11(15)16-12)9-6-8(17(18)19)2-3-10(9)14/h2-3,6H,4-5,7H2,1H3,(H2,15,16)/t12-/m1/s1
InChIKeySJKAJYRWLTXYBP-GFCCVEGCSA-N
MW279.27 g/mol
LogP2.07
Rot. Bonds2

About (8S)-8-(2-fluoro-5-nitrophenyl)-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-6-amine

(8S)-8-(2-fluoro-5-nitrophenyl)-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-6-amine (PubChem CID 58304318) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is (8S)-8-(2-fluoro-5-nitrophenyl)-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-6-amine.

Molecular Properties

Compound Name(8S)-8-(2-fluoro-5-nitrophenyl)-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-6-amine
PubChem CID58304318
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name(8S)-8-(2-fluoro-5-nitrophenyl)-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-6-amine
SMILESC[C@]1(c2cc([N+](=O)[O-])ccc2F)N=C(N)OCC12CC2
InChIInChI=1S/C13H14FN3O3/c1-12(13(4-5-13)7-20-11(15)16-12)9-6-8(17(18)19)2-3-10(9)14/h2-3,6H,4-5,7H2,1H3,(H2,15,16)/t12-/m1/s1
InChIKeySJKAJYRWLTXYBP-GFCCVEGCSA-N
XLogP2.07
TPSA90.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (8S)-8-(2-fluoro-5-nitrophenyl)-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-6-amine?
The IUPAC name of (8S)-8-(2-fluoro-5-nitrophenyl)-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-6-amine (CID 58304318) is (8S)-8-(2-fluoro-5-nitrophenyl)-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-6-amine.
What is the SMILES notation for (8S)-8-(2-fluoro-5-nitrophenyl)-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-6-amine?
The canonical SMILES for (8S)-8-(2-fluoro-5-nitrophenyl)-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-6-amine is C[C@]1(c2cc([N+](=O)[O-])ccc2F)N=C(N)OCC12CC2.
What is the InChIKey of (8S)-8-(2-fluoro-5-nitrophenyl)-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-6-amine?
The InChIKey is SJKAJYRWLTXYBP-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H14FN3O3/c1-12(13(4-5-13)7-20-11(15)16-12)9-6-8(17(18)19)2-3-10(9)14/h2-3,6H,4-5,7H2,1H3,(H2,15,16)/t12-/m1/s1.
What are the key properties of (8S)-8-(2-fluoro-5-nitrophenyl)-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-6-amine?
(8S)-8-(2-fluoro-5-nitrophenyl)-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-6-amine has a molecular weight of 279.27 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-(2-fluoro-5-nitrophenyl)-8-methyl-5-oxa-7-azaspiro[2.5]oct-6-en-6-amine is sourced from PubChem (CID 58304318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).