[6-[3-(tert-butylamino)-2-hydroxypropoxy]imino-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] nitrate

C13H23N3O7 — CID 72728557

IUPAC[6-[3-(tert-butylamino)-2-hydroxypropoxy]imino-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] nitrate
SMILESCC(C)(C)NCC(O)CON=C1COC2C(O[N+](=O)[O-])COC12
InChIInChI=1S/C13H23N3O7/c1-13(2,3)14-4-8(17)5-22-15-9-6-20-12-10(23-16(18)19)7-21-11(9)12/h8,10-12,14,17H,4-7H2,1-3H3
InChIKeyDSGLUABGLJEZHC-UHFFFAOYSA-N
MW333.34 g/mol
LogP-0.52
Rot. Bonds7

About [6-[3-(tert-butylamino)-2-hydroxypropoxy]imino-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] nitrate

[6-[3-(tert-butylamino)-2-hydroxypropoxy]imino-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] nitrate (PubChem CID 72728557) has the molecular formula C13H23N3O7 and a molecular weight of 333.34 g/mol. Its IUPAC name is [6-[3-(tert-butylamino)-2-hydroxypropoxy]imino-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] nitrate.

Molecular Properties

Compound Name[6-[3-(tert-butylamino)-2-hydroxypropoxy]imino-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] nitrate
PubChem CID72728557
Molecular FormulaC13H23N3O7
Molecular Weight333.34 g/mol
Exact Mass333.15
IUPAC Name[6-[3-(tert-butylamino)-2-hydroxypropoxy]imino-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] nitrate
SMILESCC(C)(C)NCC(O)CON=C1COC2C(O[N+](=O)[O-])COC12
InChIInChI=1S/C13H23N3O7/c1-13(2,3)14-4-8(17)5-22-15-9-6-20-12-10(23-16(18)19)7-21-11(9)12/h8,10-12,14,17H,4-7H2,1-3H3
InChIKeyDSGLUABGLJEZHC-UHFFFAOYSA-N
XLogP-0.52
TPSA124.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[6-(oxiran-2-ylmethoxyimino)-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] nitrate
CID 88652651
[6-[3-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propylamino]-2-hydroxypropoxy]imino-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] nitrate
CID 54442045
[(3R,3aS,6S,6aS)-6-[3-(tert-butylamino)-2-hydroxypropyl]-6-hydroxy-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3-yl] nitrate
CID 22839632
(2R)-1-(tert-butylamino)-3-[[(2R,5R)-1,2,5-trimethylpiperidin-4-ylidene]amino]oxypropan-2-ol
CID 129437551
1-(tert-butylamino)-3-[(E)-[2-(methoxymethyl)cyclohexylidene]amino]oxypropan-2-ol
CID 10356679
1-(2-adamantylideneamino)oxy-3-(tert-butylamino)propan-2-ol
CID 574454
[8-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-3-yl] nitrate
CID 14839763
1-(tert-butylamino)-3-(dicyclopropylmethylideneamino)oxypropan-2-ol
CID 10467512
1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 14689265
1-(tert-butylamino)-3-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethylideneamino]oxypropan-2-ol
CID 3704457
2-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate
CID 13376596
1-(tert-butylamino)-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol
CID 115475954

Frequently Asked Questions

What is the IUPAC name of [6-[3-(tert-butylamino)-2-hydroxypropoxy]imino-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] nitrate?
The IUPAC name of [6-[3-(tert-butylamino)-2-hydroxypropoxy]imino-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] nitrate (CID 72728557) is [6-[3-(tert-butylamino)-2-hydroxypropoxy]imino-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] nitrate.
What is the SMILES notation for [6-[3-(tert-butylamino)-2-hydroxypropoxy]imino-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] nitrate?
The canonical SMILES for [6-[3-(tert-butylamino)-2-hydroxypropoxy]imino-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] nitrate is CC(C)(C)NCC(O)CON=C1COC2C(O[N+](=O)[O-])COC12.
What is the InChIKey of [6-[3-(tert-butylamino)-2-hydroxypropoxy]imino-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] nitrate?
The InChIKey is DSGLUABGLJEZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O7/c1-13(2,3)14-4-8(17)5-22-15-9-6-20-12-10(23-16(18)19)7-21-11(9)12/h8,10-12,14,17H,4-7H2,1-3H3.
What are the key properties of [6-[3-(tert-butylamino)-2-hydroxypropoxy]imino-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] nitrate?
[6-[3-(tert-butylamino)-2-hydroxypropoxy]imino-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] nitrate has a molecular weight of 333.34 g/mol, XLogP of -0.52, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(tert-butylamino)-2-hydroxypropoxy]imino-2,3,3a,6a-tetrahydrofuro[3,2-b]furan-3-yl] nitrate is sourced from PubChem (CID 72728557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).