3-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-2,2-dimethylcyclobutane-1-carboxylic acid

C10H17N3O3 — CID 23424248

IUPAC3-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESC/C(=N\NC(N)=O)C1CC(C(=O)O)C1(C)C
InChIInChI=1S/C10H17N3O3/c1-5(12-13-9(11)16)6-4-7(8(14)15)10(6,2)3/h6-7H,4H2,1-3H3,(H,14,15)(H3,11,13,16)/b12-5+
InChIKeyBFVVECCIWSSZKY-LFYBBSHMSA-N
MW227.26 g/mol
LogP0.78
Rot. Bonds3

About 3-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-2,2-dimethylcyclobutane-1-carboxylic acid

3-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 23424248) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is 3-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID23424248
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Name3-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESC/C(=N\NC(N)=O)C1CC(C(=O)O)C1(C)C
InChIInChI=1S/C10H17N3O3/c1-5(12-13-9(11)16)6-4-7(8(14)15)10(6,2)3/h6-7H,4H2,1-3H3,(H,14,15)(H3,11,13,16)/b12-5+
InChIKeyBFVVECCIWSSZKY-LFYBBSHMSA-N
XLogP0.78
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-1-[(1S,2S)-2-tert-butyl-2-methylcyclopropyl]ethylideneamino]urea
CID 5405593
3-(dimethylcarbamoyl)-2,2-dimethylcyclobutane-1-carboxylic acid
CID 77387151
[1-(3-ethyl-2,2-dipropylcyclopropyl)ethylideneamino]urea
CID 542078
[(Z)-1-[(2S)-2-bicyclo[2.2.2]octanyl]ethylideneamino]urea
CID 92526529
[(Z)-1-[(1S,2R,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]ethylideneamino]urea
CID 11897566
(1-aminoethylideneamino)urea
CID 85436939
2,2-dimethylcyclopentane-1,3-dicarboxylic acid
CID 5315650
(2Z)-2-(carbamoylhydrazinylidene)propanoic acid
CID 5484325
cis-(1R,3S)-3-(hydroxymethyl)-2,2-dimethylcyclobutane-1-carboxylic acid
CID 45084905
[(Z)-1-[(2S,4R)-4-ethyl-5-oxooxolan-2-yl]ethylideneamino]urea
CID 6542954
[(Z)-1-[(1S,2R,5R)-2-hydroxy-2-methyl-5-nitro-5-propylcyclohexyl]ethylideneamino]urea
CID 93488725
[1-[(1S,3R)-2,2,3-tripropylcyclopropyl]ethylideneamino]urea
CID 129431224

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 23424248) is 3-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-2,2-dimethylcyclobutane-1-carboxylic acid is C/C(=N\NC(N)=O)C1CC(C(=O)O)C1(C)C.
What is the InChIKey of 3-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is BFVVECCIWSSZKY-LFYBBSHMSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-5(12-13-9(11)16)6-4-7(8(14)15)10(6,2)3/h6-7H,4H2,1-3H3,(H,14,15)(H3,11,13,16)/b12-5+.
What are the key properties of 3-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-2,2-dimethylcyclobutane-1-carboxylic acid?
3-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 227.26 g/mol, XLogP of 0.78, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 23424248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).