1-[[(3,5-dichlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid

C12H12Cl2N2O3 — CID 113312361

IUPAC1-[[(3,5-dichlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CC1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H12Cl2N2O3/c13-7-3-8(14)5-9(4-7)16-11(19)15-6-12(1-2-12)10(17)18/h3-5H,1-2,6H2,(H,17,18)(H2,15,16,19)
InChIKeyICWQLSOSKLDRLJ-UHFFFAOYSA-N
MW303.14 g/mol
LogP2.98
Rot. Bonds4

About 1-[[(3,5-dichlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid

1-[[(3,5-dichlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 113312361) has the molecular formula C12H12Cl2N2O3 and a molecular weight of 303.14 g/mol. Its IUPAC name is 1-[[(3,5-dichlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(3,5-dichlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
PubChem CID113312361
Molecular FormulaC12H12Cl2N2O3
Molecular Weight303.14 g/mol
Exact Mass302.02
IUPAC Name1-[[(3,5-dichlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CC1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H12Cl2N2O3/c13-7-3-8(14)5-9(4-7)16-11(19)15-6-12(1-2-12)10(17)18/h3-5H,1-2,6H2,(H,17,18)(H2,15,16,19)
InChIKeyICWQLSOSKLDRLJ-UHFFFAOYSA-N
XLogP2.98
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.14
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,5-dichlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 103719568
1-[[(2-bromo-5-chlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312626
1-[[(4-carbamoylphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451138
1-[[(4-chloro-3-fluorophenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115434138
1-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445346
3-[(3,5-dichlorophenyl)carbamoylamino]propanoic acid
CID 28511134
1-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451717
1-[[(2-chloro-5-methoxyphenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451488
1-(3,5-dichlorophenyl)-3-(4-hydroxybutyl)urea
CID 107143334
1-[[(3-iodophenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433937
1-[[(3,4-dimethylphenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433949
1-(3,5-dichlorophenyl)-3-[(3-methylpiperidin-3-yl)methyl]urea
CID 107654303

Frequently Asked Questions

What is the IUPAC name of 1-[[(3,5-dichlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(3,5-dichlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid (CID 113312361) is 1-[[(3,5-dichlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(3,5-dichlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(3,5-dichlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid is O=C(NCC1(C(=O)O)CC1)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-[[(3,5-dichlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is ICWQLSOSKLDRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O3/c13-7-3-8(14)5-9(4-7)16-11(19)15-6-12(1-2-12)10(17)18/h3-5H,1-2,6H2,(H,17,18)(H2,15,16,19).
What are the key properties of 1-[[(3,5-dichlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid?
1-[[(3,5-dichlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 303.14 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3,5-dichlorophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 113312361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).