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

C18H25NO5 — CID 120699262

IUPAC3-ethoxy-1-[(4-ethoxybenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOc1ccc(C(=O)NC2(C(=O)O)CC(OCC)C2(C)C)cc1
InChIInChI=1S/C18H25NO5/c1-5-23-13-9-7-12(8-10-13)15(20)19-18(16(21)22)11-14(24-6-2)17(18,3)4/h7-10,14H,5-6,11H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyQDHNAKNPNHJTQG-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.47
Rot. Bonds7

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

3-ethoxy-1-[(4-ethoxybenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 120699262) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-ethoxy-1-[(4-ethoxybenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-1-[(4-ethoxybenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID120699262
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name3-ethoxy-1-[(4-ethoxybenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOc1ccc(C(=O)NC2(C(=O)O)CC(OCC)C2(C)C)cc1
InChIInChI=1S/C18H25NO5/c1-5-23-13-9-7-12(8-10-13)15(20)19-18(16(21)22)11-14(24-6-2)17(18,3)4/h7-10,14H,5-6,11H2,1-4H3,(H,19,20)(H,21,22)
InChIKeyQDHNAKNPNHJTQG-UHFFFAOYSA-N
XLogP2.47
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethoxy-1-[[2-[(4-ethoxybenzoyl)amino]acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699452
1-[[4-(carbamoylamino)benzoyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700504
3-ethoxy-2,2-dimethyl-1-[(4-pyridin-3-yloxybenzoyl)amino]cyclobutane-1-carboxylic acid
CID 120700571
3-ethoxy-2,2-dimethyl-1-[[4-(propan-2-yloxymethyl)benzoyl]amino]cyclobutane-1-carboxylic acid
CID 120699423
1-[(3,5-difluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699634
1-[(3-bromobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699444
trans-(1S,3S)-1-[(3-chloro-4-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129470576
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
3-ethoxy-1-(1H-indole-5-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699975
cis-(1S,3R)-3-ethoxy-1-(1H-indole-5-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129402592
3-ethoxy-1-[(3-methoxy-4-nitrobenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700079

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-[(4-ethoxybenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-ethoxy-1-[(4-ethoxybenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 120699262) is 3-ethoxy-1-[(4-ethoxybenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-ethoxy-1-[(4-ethoxybenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-ethoxy-1-[(4-ethoxybenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid is CCOc1ccc(C(=O)NC2(C(=O)O)CC(OCC)C2(C)C)cc1.
What is the InChIKey of 3-ethoxy-1-[(4-ethoxybenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is QDHNAKNPNHJTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-5-23-13-9-7-12(8-10-13)15(20)19-18(16(21)22)11-14(24-6-2)17(18,3)4/h7-10,14H,5-6,11H2,1-4H3,(H,19,20)(H,21,22).
What are the key properties of 3-ethoxy-1-[(4-ethoxybenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
3-ethoxy-1-[(4-ethoxybenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 335.40 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-[(4-ethoxybenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 120699262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).