methyl 2-chloro-4-[[(2R)-1-cyanopropan-2-yl]carbamoylamino]benzoate

C13H14ClN3O3 — CID 124619225

IUPACmethyl 2-chloro-4-[[(2R)-1-cyanopropan-2-yl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N[C@H](C)CC#N)cc1Cl
InChIInChI=1S/C13H14ClN3O3/c1-8(5-6-15)16-13(19)17-9-3-4-10(11(14)7-9)12(18)20-2/h3-4,7-8H,5H2,1-2H3,(H2,16,17,19)/t8-/m1/s1
InChIKeyQULNGDJAQJQSCL-MRVPVSSYSA-N
MW295.73 g/mol
LogP2.55
Rot. Bonds4

About methyl 2-chloro-4-[[(2R)-1-cyanopropan-2-yl]carbamoylamino]benzoate

methyl 2-chloro-4-[[(2R)-1-cyanopropan-2-yl]carbamoylamino]benzoate (PubChem CID 124619225) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is methyl 2-chloro-4-[[(2R)-1-cyanopropan-2-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-[[(2R)-1-cyanopropan-2-yl]carbamoylamino]benzoate
PubChem CID124619225
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Namemethyl 2-chloro-4-[[(2R)-1-cyanopropan-2-yl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N[C@H](C)CC#N)cc1Cl
InChIInChI=1S/C13H14ClN3O3/c1-8(5-6-15)16-13(19)17-9-3-4-10(11(14)7-9)12(18)20-2/h3-4,7-8H,5H2,1-2H3,(H2,16,17,19)/t8-/m1/s1
InChIKeyQULNGDJAQJQSCL-MRVPVSSYSA-N
XLogP2.55
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-chloro-4-(1-pyridin-4-ylethylcarbamoylamino)benzoate
CID 122140863
1-(1-cyanopropan-2-yl)-3-(4-fluorophenyl)urea
CID 62089411
methyl 4-[[(2S)-2-aminopropanoyl]amino]-2-chlorobenzoate
CID 119329500
1-(3-acetylphenyl)-3-(1-cyanopropan-2-yl)urea
CID 62093530
2-chloro-4-(4-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 61399288
1-(3,4-dichlorophenyl)-3-(1-hydroxypropan-2-yl)urea
CID 43417317
1-(3,4-dichlorophenyl)-3-[(2S)-pentan-2-yl]urea
CID 41098235
methyl 2-chloro-4-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 118454929
methyl 2-chloro-4-hydrazinylbenzoate
CID 21414029
2-chloro-4-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 61398725
methyl 2-chloro-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]benzoate
CID 175433013
1-butan-2-yl-3-(3-chloro-4-fluorophenyl)urea
CID 2951179

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-[[(2R)-1-cyanopropan-2-yl]carbamoylamino]benzoate?
The IUPAC name of methyl 2-chloro-4-[[(2R)-1-cyanopropan-2-yl]carbamoylamino]benzoate (CID 124619225) is methyl 2-chloro-4-[[(2R)-1-cyanopropan-2-yl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 2-chloro-4-[[(2R)-1-cyanopropan-2-yl]carbamoylamino]benzoate?
The canonical SMILES for methyl 2-chloro-4-[[(2R)-1-cyanopropan-2-yl]carbamoylamino]benzoate is COC(=O)c1ccc(NC(=O)N[C@H](C)CC#N)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-[[(2R)-1-cyanopropan-2-yl]carbamoylamino]benzoate?
The InChIKey is QULNGDJAQJQSCL-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c1-8(5-6-15)16-13(19)17-9-3-4-10(11(14)7-9)12(18)20-2/h3-4,7-8H,5H2,1-2H3,(H2,16,17,19)/t8-/m1/s1.
What are the key properties of methyl 2-chloro-4-[[(2R)-1-cyanopropan-2-yl]carbamoylamino]benzoate?
methyl 2-chloro-4-[[(2R)-1-cyanopropan-2-yl]carbamoylamino]benzoate has a molecular weight of 295.73 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-[[(2R)-1-cyanopropan-2-yl]carbamoylamino]benzoate is sourced from PubChem (CID 124619225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).