3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-nitrobenzoate

C21H26NO6- — CID 170686660

IUPAC3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-nitrobenzoate
SMILESCC(C)C(Oc1cc(C(=O)[O-])ccc1[N+](=O)[O-])OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H27NO6/c1-11(2)21(27-18-10-14(20(23)24)3-4-17(18)22(25)26)28-19-15-6-12-5-13(8-15)9-16(19)7-12/h3-4,10-13,15-16,19,21H,5-9H2,1-2H3,(H,23,24)/p-1
InChIKeyDGERTVYEVLVGCC-UHFFFAOYSA-M
MW388.44 g/mol
LogP3.16
Rot. Bonds7

About 3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-nitrobenzoate

3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-nitrobenzoate (PubChem CID 170686660) has the molecular formula C21H26NO6- and a molecular weight of 388.44 g/mol. Its IUPAC name is 3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-nitrobenzoate.

Molecular Properties

Compound Name3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-nitrobenzoate
PubChem CID170686660
Molecular FormulaC21H26NO6-
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Name3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-nitrobenzoate
SMILESCC(C)C(Oc1cc(C(=O)[O-])ccc1[N+](=O)[O-])OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H27NO6/c1-11(2)21(27-18-10-14(20(23)24)3-4-17(18)22(25)26)28-19-15-6-12-5-13(8-15)9-16(19)7-12/h3-4,10-13,15-16,19,21H,5-9H2,1-2H3,(H,23,24)/p-1
InChIKeyDGERTVYEVLVGCC-UHFFFAOYSA-M
XLogP3.16
TPSA101.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

3-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxy]-4-nitrobenzoate
CID 170686238
4-nitro-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoate
CID 170686481
3-[(2R)-butan-2-yl]oxy-4-nitrobenzoic acid
CID 94357881
3-[1-(1-adamantylmethoxy)-2-methylpropoxy]-4-(trifluoromethyl)benzoate
CID 170686515
1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one
CID 83969059
(4-methylpiperazin-1-yl)-(4-nitro-3-propan-2-yloxyphenyl)methanone
CID 118286407
3-(1-cyclohexylcyclopentyl)oxy-4-nitrobenzoate
CID 170686650
4-(1-chloroethenyl)-2-methoxy-1-nitrobenzene
CID 143994259
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
N-(1-hydroxy-3-methylbutan-2-yl)-3-methoxy-4-nitrobenzamide
CID 104783705
2-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
CID 83767983
3-methoxy-N-[(2-methylcyclopropyl)-phenylmethyl]-4-nitrobenzamide
CID 86956199

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-nitrobenzoate?
The IUPAC name of 3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-nitrobenzoate (CID 170686660) is 3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-nitrobenzoate.
What is the SMILES notation for 3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-nitrobenzoate?
The canonical SMILES for 3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-nitrobenzoate is CC(C)C(Oc1cc(C(=O)[O-])ccc1[N+](=O)[O-])OC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-nitrobenzoate?
The InChIKey is DGERTVYEVLVGCC-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H27NO6/c1-11(2)21(27-18-10-14(20(23)24)3-4-17(18)22(25)26)28-19-15-6-12-5-13(8-15)9-16(19)7-12/h3-4,10-13,15-16,19,21H,5-9H2,1-2H3,(H,23,24)/p-1.
What are the key properties of 3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-nitrobenzoate?
3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-nitrobenzoate has a molecular weight of 388.44 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-nitrobenzoate is sourced from PubChem (CID 170686660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).