[2-methoxy-2-(1-methoxybutan-2-yloxy)ethyl] (4-nitrophenyl) carbonate

C15H21NO8 — CID 90231829

IUPAC[2-methoxy-2-(1-methoxybutan-2-yloxy)ethyl] (4-nitrophenyl) carbonate
SMILESCCC(COC)OC(COC(=O)Oc1ccc([N+](=O)[O-])cc1)OC
InChIInChI=1S/C15H21NO8/c1-4-12(9-20-2)23-14(21-3)10-22-15(17)24-13-7-5-11(6-8-13)16(18)19/h5-8,12,14H,4,9-10H2,1-3H3
InChIKeyBWZJCZLGCULLPL-UHFFFAOYSA-N
MW343.33 g/mol
LogP2.52
Rot. Bonds10

About [2-methoxy-2-(1-methoxybutan-2-yloxy)ethyl] (4-nitrophenyl) carbonate

[2-methoxy-2-(1-methoxybutan-2-yloxy)ethyl] (4-nitrophenyl) carbonate (PubChem CID 90231829) has the molecular formula C15H21NO8 and a molecular weight of 343.33 g/mol. Its IUPAC name is [2-methoxy-2-(1-methoxybutan-2-yloxy)ethyl] (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[2-methoxy-2-(1-methoxybutan-2-yloxy)ethyl] (4-nitrophenyl) carbonate
PubChem CID90231829
Molecular FormulaC15H21NO8
Molecular Weight343.33 g/mol
Exact Mass343.13
IUPAC Name[2-methoxy-2-(1-methoxybutan-2-yloxy)ethyl] (4-nitrophenyl) carbonate
SMILESCCC(COC)OC(COC(=O)Oc1ccc([N+](=O)[O-])cc1)OC
InChIInChI=1S/C15H21NO8/c1-4-12(9-20-2)23-14(21-3)10-22-15(17)24-13-7-5-11(6-8-13)16(18)19/h5-8,12,14H,4,9-10H2,1-3H3
InChIKeyBWZJCZLGCULLPL-UHFFFAOYSA-N
XLogP2.52
TPSA106.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[2-hydroxy-2-(1-methoxybutan-2-yloxy)ethyl] (4-nitrophenyl) carbonate
CID 90147012
[3-(4-nitrophenoxy)carbonyloxy-2-propanoyloxypropyl] propanoate
CID 135193632
2-[1-(4-methoxyphenyl)ethoxy]propyl (4-nitrophenyl) carbonate
CID 169443741
[4-[4-methoxy-2-(methoxymethyl)butoxy]-2-[[4-methoxy-2-(methoxymethyl)butoxy]methyl]butyl] (4-nitrophenyl) carbonate
CID 157416698
2,3-dihexoxypropyl (4-nitrophenyl) carbonate
CID 155782361
decyl (4-nitrophenyl) carbonate
CID 139808256
butan-2-yl (4-nitrophenyl) carbonate
CID 58378341
[(2S)-butan-2-yl] (4-nitrophenyl) carbonate
CID 138719604
2-(diethylamino)ethyl (4-nitrophenyl) carbonate
CID 23330309
2-(2-carbamoyloxyethoxy)ethyl (4-nitrophenyl) carbonate
CID 123633058
(4-nitrophenoxy)carbonyloxymethyl 2-methylpropanoate
CID 18475374
(4-nitrophenyl) 4-ethoxycarbonyloxybenzoate
CID 139788596

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-2-(1-methoxybutan-2-yloxy)ethyl] (4-nitrophenyl) carbonate?
The IUPAC name of [2-methoxy-2-(1-methoxybutan-2-yloxy)ethyl] (4-nitrophenyl) carbonate (CID 90231829) is [2-methoxy-2-(1-methoxybutan-2-yloxy)ethyl] (4-nitrophenyl) carbonate.
What is the SMILES notation for [2-methoxy-2-(1-methoxybutan-2-yloxy)ethyl] (4-nitrophenyl) carbonate?
The canonical SMILES for [2-methoxy-2-(1-methoxybutan-2-yloxy)ethyl] (4-nitrophenyl) carbonate is CCC(COC)OC(COC(=O)Oc1ccc([N+](=O)[O-])cc1)OC.
What is the InChIKey of [2-methoxy-2-(1-methoxybutan-2-yloxy)ethyl] (4-nitrophenyl) carbonate?
The InChIKey is BWZJCZLGCULLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO8/c1-4-12(9-20-2)23-14(21-3)10-22-15(17)24-13-7-5-11(6-8-13)16(18)19/h5-8,12,14H,4,9-10H2,1-3H3.
What are the key properties of [2-methoxy-2-(1-methoxybutan-2-yloxy)ethyl] (4-nitrophenyl) carbonate?
[2-methoxy-2-(1-methoxybutan-2-yloxy)ethyl] (4-nitrophenyl) carbonate has a molecular weight of 343.33 g/mol, XLogP of 2.52, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-2-(1-methoxybutan-2-yloxy)ethyl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 90231829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).