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

C17H22N2O7 — CID 120700079

IUPAC3-ethoxy-1-[(3-methoxy-4-nitrobenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2ccc([N+](=O)[O-])c(OC)c2)(C(=O)O)C1(C)C
InChIInChI=1S/C17H22N2O7/c1-5-26-13-9-17(15(21)22,16(13,2)3)18-14(20)10-6-7-11(19(23)24)12(8-10)25-4/h6-8,13H,5,9H2,1-4H3,(H,18,20)(H,21,22)
InChIKeyMEXICKVMSJQQBZ-UHFFFAOYSA-N
MW366.37 g/mol
LogP1.99
Rot. Bonds7

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

3-ethoxy-1-[(3-methoxy-4-nitrobenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 120700079) has the molecular formula C17H22N2O7 and a molecular weight of 366.37 g/mol. Its IUPAC name is 3-ethoxy-1-[(3-methoxy-4-nitrobenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-1-[(3-methoxy-4-nitrobenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID120700079
Molecular FormulaC17H22N2O7
Molecular Weight366.37 g/mol
Exact Mass366.14
IUPAC Name3-ethoxy-1-[(3-methoxy-4-nitrobenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2ccc([N+](=O)[O-])c(OC)c2)(C(=O)O)C1(C)C
InChIInChI=1S/C17H22N2O7/c1-5-26-13-9-17(15(21)22,16(13,2)3)18-14(20)10-6-7-11(19(23)24)12(8-10)25-4/h6-8,13H,5,9H2,1-4H3,(H,18,20)(H,21,22)
InChIKeyMEXICKVMSJQQBZ-UHFFFAOYSA-N
XLogP1.99
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 51.99
H-Bond Donors ≤ 52
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

3-ethoxy-1-[(4-ethyl-3-nitrobenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699476
3-ethoxy-1-(1H-indole-5-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699975
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
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
1-(1,3-benzodioxole-5-carbonylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700163
trans-(1S,3S)-1-[(3-chloro-4-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129470576
N-[1-(hydroxymethyl)cyclopentyl]-3-methoxy-4-nitrobenzamide
CID 115970064
3-ethoxy-1-[(2-methoxy-5-methylsulfonylbenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700548
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

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-[(3-methoxy-4-nitrobenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-ethoxy-1-[(3-methoxy-4-nitrobenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 120700079) is 3-ethoxy-1-[(3-methoxy-4-nitrobenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-ethoxy-1-[(3-methoxy-4-nitrobenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-ethoxy-1-[(3-methoxy-4-nitrobenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)c2ccc([N+](=O)[O-])c(OC)c2)(C(=O)O)C1(C)C.
What is the InChIKey of 3-ethoxy-1-[(3-methoxy-4-nitrobenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is MEXICKVMSJQQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O7/c1-5-26-13-9-17(15(21)22,16(13,2)3)18-14(20)10-6-7-11(19(23)24)12(8-10)25-4/h6-8,13H,5,9H2,1-4H3,(H,18,20)(H,21,22).
What are the key properties of 3-ethoxy-1-[(3-methoxy-4-nitrobenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
3-ethoxy-1-[(3-methoxy-4-nitrobenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 366.37 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-[(3-methoxy-4-nitrobenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 120700079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).