3-ethoxy-1-[(4-ethyl-3-nitrobenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid

C18H24N2O6 — CID 120699476

IUPAC3-ethoxy-1-[(4-ethyl-3-nitrobenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2ccc(CC)c([N+](=O)[O-])c2)(C(=O)O)C1(C)C
InChIInChI=1S/C18H24N2O6/c1-5-11-7-8-12(9-13(11)20(24)25)15(21)19-18(16(22)23)10-14(26-6-2)17(18,3)4/h7-9,14H,5-6,10H2,1-4H3,(H,19,21)(H,22,23)
InChIKeyBTVRSFACXJCASU-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.55
Rot. Bonds7

About 3-ethoxy-1-[(4-ethyl-3-nitrobenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid

3-ethoxy-1-[(4-ethyl-3-nitrobenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 120699476) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is 3-ethoxy-1-[(4-ethyl-3-nitrobenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-1-[(4-ethyl-3-nitrobenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID120699476
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Name3-ethoxy-1-[(4-ethyl-3-nitrobenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2ccc(CC)c([N+](=O)[O-])c2)(C(=O)O)C1(C)C
InChIInChI=1S/C18H24N2O6/c1-5-11-7-8-12(9-13(11)20(24)25)15(21)19-18(16(22)23)10-14(26-6-2)17(18,3)4/h7-9,14H,5-6,10H2,1-4H3,(H,19,21)(H,22,23)
InChIKeyBTVRSFACXJCASU-UHFFFAOYSA-N
XLogP2.55
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.55
H-Bond Donors ≤ 52
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

3-ethoxy-1-[(3-methoxy-4-nitrobenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700079
1-(1,3-benzodioxole-5-carbonylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700163
trans-(1S,3S)-3-ethoxy-1-(1H-indole-5-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129402593
cis-(1S,3R)-3-ethoxy-1-(1H-indole-5-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129402592
3-ethoxy-1-(1H-indole-5-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699975
1-[(3-bromobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699444
3-ethoxy-2,2-dimethyl-1-[[2-(N-methyl-2-nitroanilino)acetyl]amino]cyclobutane-1-carboxylic acid
CID 120700215
trans-(1S,3S)-1-[(3-chloro-4-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129470576
1-[(3,5-difluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699634
1-[[4-(carbamoylamino)benzoyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700504
3-ethoxy-2,2-dimethyl-1-[(3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 120700023
cis-(1S,3R)-3-ethoxy-1-(furan-2-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129402546

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-[(4-ethyl-3-nitrobenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-ethoxy-1-[(4-ethyl-3-nitrobenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 120699476) is 3-ethoxy-1-[(4-ethyl-3-nitrobenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-ethoxy-1-[(4-ethyl-3-nitrobenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-ethoxy-1-[(4-ethyl-3-nitrobenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)c2ccc(CC)c([N+](=O)[O-])c2)(C(=O)O)C1(C)C.
What is the InChIKey of 3-ethoxy-1-[(4-ethyl-3-nitrobenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is BTVRSFACXJCASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O6/c1-5-11-7-8-12(9-13(11)20(24)25)15(21)19-18(16(22)23)10-14(26-6-2)17(18,3)4/h7-9,14H,5-6,10H2,1-4H3,(H,19,21)(H,22,23).
What are the key properties of 3-ethoxy-1-[(4-ethyl-3-nitrobenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
3-ethoxy-1-[(4-ethyl-3-nitrobenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 364.40 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-[(4-ethyl-3-nitrobenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 120699476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).