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

C17H23N3O5 — CID 120700504

IUPAC1-[[4-(carbamoylamino)benzoyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2ccc(NC(N)=O)cc2)(C(=O)O)C1(C)C
InChIInChI=1S/C17H23N3O5/c1-4-25-12-9-17(14(22)23,16(12,2)3)20-13(21)10-5-7-11(8-6-10)19-15(18)24/h5-8,12H,4,9H2,1-3H3,(H,20,21)(H,22,23)(H3,18,19,24)
InChIKeyHRDWRCPZLMOUTM-UHFFFAOYSA-N
MW349.39 g/mol
LogP1.57
Rot. Bonds6

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

1-[[4-(carbamoylamino)benzoyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 120700504) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is 1-[[4-(carbamoylamino)benzoyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(carbamoylamino)benzoyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID120700504
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Name1-[[4-(carbamoylamino)benzoyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2ccc(NC(N)=O)cc2)(C(=O)O)C1(C)C
InChIInChI=1S/C17H23N3O5/c1-4-25-12-9-17(14(22)23,16(12,2)3)20-13(21)10-5-7-11(8-6-10)19-15(18)24/h5-8,12H,4,9H2,1-3H3,(H,20,21)(H,22,23)(H3,18,19,24)
InChIKeyHRDWRCPZLMOUTM-UHFFFAOYSA-N
XLogP1.57
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethoxy-1-[(4-ethoxybenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699262
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
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
3-ethoxy-1-[[2-[(4-ethoxybenzoyl)amino]acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699452
3-ethoxy-2,2-dimethyl-1-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 120699758
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
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
3-ethoxy-2,2-dimethyl-1-[[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]amino]cyclobutane-1-carboxylic acid
CID 120700242

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(carbamoylamino)benzoyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[4-(carbamoylamino)benzoyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid (CID 120700504) is 1-[[4-(carbamoylamino)benzoyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-(carbamoylamino)benzoyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[4-(carbamoylamino)benzoyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)c2ccc(NC(N)=O)cc2)(C(=O)O)C1(C)C.
What is the InChIKey of 1-[[4-(carbamoylamino)benzoyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is HRDWRCPZLMOUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-4-25-12-9-17(14(22)23,16(12,2)3)20-13(21)10-5-7-11(8-6-10)19-15(18)24/h5-8,12H,4,9H2,1-3H3,(H,20,21)(H,22,23)(H3,18,19,24).
What are the key properties of 1-[[4-(carbamoylamino)benzoyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
1-[[4-(carbamoylamino)benzoyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 349.39 g/mol, XLogP of 1.57, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(carbamoylamino)benzoyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 120700504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).