carbon dioxide;methyl 2-methyl-3-(4-methylphenyl)-3-(1-nitrocyclopentyl)propanoate

C18H23NO6 — CID 157247064

IUPACcarbon dioxide;methyl 2-methyl-3-(4-methylphenyl)-3-(1-nitrocyclopentyl)propanoate
SMILESCOC(=O)C(C)C(c1ccc(C)cc1)C1([N+](=O)[O-])CCCC1.O=C=O
InChIInChI=1S/C17H23NO4.CO2/c1-12-6-8-14(9-7-12)15(13(2)16(19)22-3)17(18(20)21)10-4-5-11-17;2-1-3/h6-9,13,15H,4-5,10-11H2,1-3H3;
InChIKeyAVXFALFISNNIOM-UHFFFAOYSA-N
MW349.38 g/mol
LogP2.89
Rot. Bonds5

About carbon dioxide;methyl 2-methyl-3-(4-methylphenyl)-3-(1-nitrocyclopentyl)propanoate

carbon dioxide;methyl 2-methyl-3-(4-methylphenyl)-3-(1-nitrocyclopentyl)propanoate (PubChem CID 157247064) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is carbon dioxide;methyl 2-methyl-3-(4-methylphenyl)-3-(1-nitrocyclopentyl)propanoate.

Molecular Properties

Compound Namecarbon dioxide;methyl 2-methyl-3-(4-methylphenyl)-3-(1-nitrocyclopentyl)propanoate
PubChem CID157247064
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Namecarbon dioxide;methyl 2-methyl-3-(4-methylphenyl)-3-(1-nitrocyclopentyl)propanoate
SMILESCOC(=O)C(C)C(c1ccc(C)cc1)C1([N+](=O)[O-])CCCC1.O=C=O
InChIInChI=1S/C17H23NO4.CO2/c1-12-6-8-14(9-7-12)15(13(2)16(19)22-3)17(18(20)21)10-4-5-11-17;2-1-3/h6-9,13,15H,4-5,10-11H2,1-3H3;
InChIKeyAVXFALFISNNIOM-UHFFFAOYSA-N
XLogP2.89
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

methyl 2-methyl-3-(4-methylphenyl)-3-(1-nitrocyclohexyl)propanoate
CID 126653318
methyl 2-methyl-3-[1-(4-methylphenyl)ethylamino]butanoate
CID 79392498
carbon dioxide;methyl (3R)-3-(2,4-dimethylphenyl)-2-methyl-4-nitrobutanoate
CID 160557377
methyl 2-methyl-4-nitro-5-oxo-3-phenylpent-4-enoate
CID 150594912
carbon dioxide;methyl (3R)-2-methyl-3-(6-methyl-3-pyridinyl)-4-nitrobutanoate
CID 162137770
methyl (2S)-2-(4-methylanilino)propanoate
CID 6940435
dimethyl 2-[1-(4-methylphenyl)ethyl]propanedioate
CID 141073428
methyl (2S)-2-[[(2R)-2-bromo-2-(4-methylphenyl)acetyl]amino]propanoate
CID 15432216
methyl 2-hydroxy-3-(4-methylphenyl)butanoate
CID 66289000
methyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87296864
(1-methylcyclohexyl) 2-(4-nitrophenyl)propanoate
CID 54068492
methyl 2-[(4-methylbenzoyl)amino]propanoate
CID 531439

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;methyl 2-methyl-3-(4-methylphenyl)-3-(1-nitrocyclopentyl)propanoate?
The IUPAC name of carbon dioxide;methyl 2-methyl-3-(4-methylphenyl)-3-(1-nitrocyclopentyl)propanoate (CID 157247064) is carbon dioxide;methyl 2-methyl-3-(4-methylphenyl)-3-(1-nitrocyclopentyl)propanoate.
What is the SMILES notation for carbon dioxide;methyl 2-methyl-3-(4-methylphenyl)-3-(1-nitrocyclopentyl)propanoate?
The canonical SMILES for carbon dioxide;methyl 2-methyl-3-(4-methylphenyl)-3-(1-nitrocyclopentyl)propanoate is COC(=O)C(C)C(c1ccc(C)cc1)C1([N+](=O)[O-])CCCC1.O=C=O.
What is the InChIKey of carbon dioxide;methyl 2-methyl-3-(4-methylphenyl)-3-(1-nitrocyclopentyl)propanoate?
The InChIKey is AVXFALFISNNIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4.CO2/c1-12-6-8-14(9-7-12)15(13(2)16(19)22-3)17(18(20)21)10-4-5-11-17;2-1-3/h6-9,13,15H,4-5,10-11H2,1-3H3;.
What are the key properties of carbon dioxide;methyl 2-methyl-3-(4-methylphenyl)-3-(1-nitrocyclopentyl)propanoate?
carbon dioxide;methyl 2-methyl-3-(4-methylphenyl)-3-(1-nitrocyclopentyl)propanoate has a molecular weight of 349.38 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;methyl 2-methyl-3-(4-methylphenyl)-3-(1-nitrocyclopentyl)propanoate is sourced from PubChem (CID 157247064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).