[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate

C13H13N3O5 — CID 2078238

IUPAC[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate
SMILESC[C@@H](OC(=O)COc1ccc(C#N)cc1)C(=O)NC(N)=O
InChIInChI=1S/C13H13N3O5/c1-8(12(18)16-13(15)19)21-11(17)7-20-10-4-2-9(6-14)3-5-10/h2-5,8H,7H2,1H3,(H3,15,16,18,19)/t8-/m1/s1
InChIKeyIROSBKLKYRUOBV-MRVPVSSYSA-N
MW291.26 g/mol
LogP0.06
Rot. Bonds5

About [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate

[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate (PubChem CID 2078238) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate.

Molecular Properties

Compound Name[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate
PubChem CID2078238
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate
SMILESC[C@@H](OC(=O)COc1ccc(C#N)cc1)C(=O)NC(N)=O
InChIInChI=1S/C13H13N3O5/c1-8(12(18)16-13(15)19)21-11(17)7-20-10-4-2-9(6-14)3-5-10/h2-5,8H,7H2,1H3,(H3,15,16,18,19)/t8-/m1/s1
InChIKeyIROSBKLKYRUOBV-MRVPVSSYSA-N
XLogP0.06
TPSA131.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-amino-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate
CID 9141078
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate
CID 7843093
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3,5-dimethylphenoxy)acetate
CID 7853776
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-cyanophenoxy)acetate
CID 7843086
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate
CID 8910633
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate
CID 26476872
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(4-methoxyphenoxy)acetate
CID 7846762
[(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate
CID 41319913
[(1R)-1-phenylethyl] 2-(4-cyanophenoxy)acetate
CID 9140873
[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate
CID 9140965
(2-amino-2-oxoethyl) 2-(4-cyanophenoxy)acetate
CID 2098514
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-phenoxyacetate
CID 7980312

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate?
The IUPAC name of [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate (CID 2078238) is [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate.
What is the SMILES notation for [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate?
The canonical SMILES for [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate is C[C@@H](OC(=O)COc1ccc(C#N)cc1)C(=O)NC(N)=O.
What is the InChIKey of [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate?
The InChIKey is IROSBKLKYRUOBV-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-8(12(18)16-13(15)19)21-11(17)7-20-10-4-2-9(6-14)3-5-10/h2-5,8H,7H2,1H3,(H3,15,16,18,19)/t8-/m1/s1.
What are the key properties of [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate?
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate has a molecular weight of 291.26 g/mol, XLogP of 0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate is sourced from PubChem (CID 2078238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).