1-[[(4-amino-3,5-dichlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid

C13H14Cl2N2O3 — CID 82833458

IUPAC1-[[(4-amino-3,5-dichlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESNc1c(Cl)cc(C(=O)NCC2(C(=O)O)CCC2)cc1Cl
InChIInChI=1S/C13H14Cl2N2O3/c14-8-4-7(5-9(15)10(8)16)11(18)17-6-13(12(19)20)2-1-3-13/h4-5H,1-3,6,16H2,(H,17,18)(H,19,20)
InChIKeyWAIDBELKVQFBDL-UHFFFAOYSA-N
MW317.17 g/mol
LogP2.56
Rot. Bonds4

About 1-[[(4-amino-3,5-dichlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid

1-[[(4-amino-3,5-dichlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 82833458) has the molecular formula C13H14Cl2N2O3 and a molecular weight of 317.17 g/mol. Its IUPAC name is 1-[[(4-amino-3,5-dichlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(4-amino-3,5-dichlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
PubChem CID82833458
Molecular FormulaC13H14Cl2N2O3
Molecular Weight317.17 g/mol
Exact Mass316.04
IUPAC Name1-[[(4-amino-3,5-dichlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESNc1c(Cl)cc(C(=O)NCC2(C(=O)O)CCC2)cc1Cl
InChIInChI=1S/C13H14Cl2N2O3/c14-8-4-7(5-9(15)10(8)16)11(18)17-6-13(12(19)20)2-1-3-13/h4-5H,1-3,6,16H2,(H,17,18)(H,19,20)
InChIKeyWAIDBELKVQFBDL-UHFFFAOYSA-N
XLogP2.56
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[[(3-amino-4-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445882
1-[[(3-chloro-4-hydroxybenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445158
4-amino-3,5-dichloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzamide
CID 82832457
1-[[(3,5-dibromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 107971653
1-[[(3-chlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362528
4-[[(4-amino-3-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115439858
1-[[(3,5-difluorobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 115435644
4-amino-3,5-dichloro-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
CID 82833099
1-[[(4-hydroxybenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445281
4-amino-3,5-dichloro-N-[1-(hydroxymethyl)cyclopentyl]benzamide
CID 82833008
1-[[(3-amino-5-bromobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115450660
1-[[(2,5-dichlorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81369097

Frequently Asked Questions

What is the IUPAC name of 1-[[(4-amino-3,5-dichlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(4-amino-3,5-dichlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid (CID 82833458) is 1-[[(4-amino-3,5-dichlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(4-amino-3,5-dichlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(4-amino-3,5-dichlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid is Nc1c(Cl)cc(C(=O)NCC2(C(=O)O)CCC2)cc1Cl.
What is the InChIKey of 1-[[(4-amino-3,5-dichlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is WAIDBELKVQFBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O3/c14-8-4-7(5-9(15)10(8)16)11(18)17-6-13(12(19)20)2-1-3-13/h4-5H,1-3,6,16H2,(H,17,18)(H,19,20).
What are the key properties of 1-[[(4-amino-3,5-dichlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid?
1-[[(4-amino-3,5-dichlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 317.17 g/mol, XLogP of 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4-amino-3,5-dichlorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 82833458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).