[3-methoxy-3-methyl-1-(4-nitrophenyl)butyl] hydrogen carbonate

C13H17NO6 — CID 178081845

IUPAC[3-methoxy-3-methyl-1-(4-nitrophenyl)butyl] hydrogen carbonate
SMILESCOC(C)(C)CC(OC(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17NO6/c1-13(2,19-3)8-11(20-12(15)16)9-4-6-10(7-5-9)14(17)18/h4-7,11H,8H2,1-3H3,(H,15,16)
InChIKeyKRDHSSIKPVHNNJ-UHFFFAOYSA-N
MW283.28 g/mol
LogP3.15
Rot. Bonds6

About [3-methoxy-3-methyl-1-(4-nitrophenyl)butyl] hydrogen carbonate

[3-methoxy-3-methyl-1-(4-nitrophenyl)butyl] hydrogen carbonate (PubChem CID 178081845) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is [3-methoxy-3-methyl-1-(4-nitrophenyl)butyl] hydrogen carbonate.

Molecular Properties

Compound Name[3-methoxy-3-methyl-1-(4-nitrophenyl)butyl] hydrogen carbonate
PubChem CID178081845
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name[3-methoxy-3-methyl-1-(4-nitrophenyl)butyl] hydrogen carbonate
SMILESCOC(C)(C)CC(OC(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17NO6/c1-13(2,19-3)8-11(20-12(15)16)9-4-6-10(7-5-9)14(17)18/h4-7,11H,8H2,1-3H3,(H,15,16)
InChIKeyKRDHSSIKPVHNNJ-UHFFFAOYSA-N
XLogP3.15
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 53.15
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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Related Compounds

[(1S)-2-(4-nitrophenyl)-1-phenylethyl] hydrogen carbonate
CID 155682316
[1-(4-nitrophenyl)-2-(pyridin-2-yldisulfanyl)ethyl] hydrogen carbonate
CID 175053604
[2-azido-1-(4-nitrophenyl)ethyl] N-tert-butylcarbamate
CID 174538612
(3R)-3-amino-2,2-dimethyl-3-(4-nitrophenyl)propanoic acid
CID 177432789
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoic acid
CID 3786935
3-[2,2-dimethyl-1-(4-nitrophenyl)propoxy]-3-oxopropanoate
CID 131716436
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
(4-nitrophenyl) 2-(3-methoxy-3-methylbutoxy)-2-methylpropanoate
CID 142332229
butan-2-yl 4-nitrobenzoate
CID 591695
4-methoxy-4-methyl-N-[2-(4-nitrophenyl)ethyl]pentan-2-amine
CID 61220619
methyl (3S)-3-amino-3-(4-nitrophenyl)propanoate;hydrochloride
CID 170900233
[(4-nitrophenyl)-[4-(pentoxycarbonylamino)phenyl]methyl] hydrogen carbonate
CID 71427555

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-3-methyl-1-(4-nitrophenyl)butyl] hydrogen carbonate?
The IUPAC name of [3-methoxy-3-methyl-1-(4-nitrophenyl)butyl] hydrogen carbonate (CID 178081845) is [3-methoxy-3-methyl-1-(4-nitrophenyl)butyl] hydrogen carbonate.
What is the SMILES notation for [3-methoxy-3-methyl-1-(4-nitrophenyl)butyl] hydrogen carbonate?
The canonical SMILES for [3-methoxy-3-methyl-1-(4-nitrophenyl)butyl] hydrogen carbonate is COC(C)(C)CC(OC(=O)O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [3-methoxy-3-methyl-1-(4-nitrophenyl)butyl] hydrogen carbonate?
The InChIKey is KRDHSSIKPVHNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6/c1-13(2,19-3)8-11(20-12(15)16)9-4-6-10(7-5-9)14(17)18/h4-7,11H,8H2,1-3H3,(H,15,16).
What are the key properties of [3-methoxy-3-methyl-1-(4-nitrophenyl)butyl] hydrogen carbonate?
[3-methoxy-3-methyl-1-(4-nitrophenyl)butyl] hydrogen carbonate has a molecular weight of 283.28 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-3-methyl-1-(4-nitrophenyl)butyl] hydrogen carbonate is sourced from PubChem (CID 178081845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).