1-[[(2,3-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid

C13H14Cl2N2O3 — CID 115446379

IUPAC1-[[(2,3-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCC1)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C13H14Cl2N2O3/c14-8-3-1-4-9(10(8)15)17-12(20)16-7-13(11(18)19)5-2-6-13/h1,3-4H,2,5-7H2,(H,18,19)(H2,16,17,20)
InChIKeyRYAYDGWFSINVTK-UHFFFAOYSA-N
MW317.17 g/mol
LogP3.37
Rot. Bonds4

About 1-[[(2,3-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid

1-[[(2,3-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 115446379) has the molecular formula C13H14Cl2N2O3 and a molecular weight of 317.17 g/mol. Its IUPAC name is 1-[[(2,3-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2,3-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
PubChem CID115446379
Molecular FormulaC13H14Cl2N2O3
Molecular Weight317.17 g/mol
Exact Mass316.04
IUPAC Name1-[[(2,3-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCC1)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C13H14Cl2N2O3/c14-8-3-1-4-9(10(8)15)17-12(20)16-7-13(11(18)19)5-2-6-13/h1,3-4H,2,5-7H2,(H,18,19)(H2,16,17,20)
InChIKeyRYAYDGWFSINVTK-UHFFFAOYSA-N
XLogP3.37
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[(2-bromo-3-chlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 103480827
1-[[(2-iodophenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433938
2-[(2,3-dichlorophenyl)carbamoylamino]acetic acid
CID 28508177
1-[[(2,5-dichloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 104727751
1-(2,3-dichlorophenyl)-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 110936237
1-[[(2-aminophenyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 115436780
1-[[(4-bromo-2,3-dichlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 107791928
1-[[(2-cyano-3-fluorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446443
1-[[(3-iodophenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433937
1-[[[2-(2-chlorophenyl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 81362454
1-(2,3-dichlorophenyl)-3-prop-2-ynylurea
CID 97180602
1-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445346

Frequently Asked Questions

What is the IUPAC name of 1-[[(2,3-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(2,3-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid (CID 115446379) is 1-[[(2,3-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2,3-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(2,3-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid is O=C(NCC1(C(=O)O)CCC1)Nc1cccc(Cl)c1Cl.
What is the InChIKey of 1-[[(2,3-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is RYAYDGWFSINVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O3/c14-8-3-1-4-9(10(8)15)17-12(20)16-7-13(11(18)19)5-2-6-13/h1,3-4H,2,5-7H2,(H,18,19)(H2,16,17,20).
What are the key properties of 1-[[(2,3-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid?
1-[[(2,3-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 317.17 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2,3-dichlorophenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115446379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).