[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate

C12H11ClF2N2O4 — CID 8753061

IUPAC[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C12H11ClF2N2O4/c1-5(10(18)17-12(20)16-2)21-11(19)6-3-8(14)9(15)4-7(6)13/h3-5H,1-2H3,(H2,16,17,18,20)/t5-/m0/s1
InChIKeyPGLTXTJUGFQZKV-YFKPBYRVSA-N
MW320.68 g/mol
LogP1.62
Rot. Bonds3

About [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate (PubChem CID 8753061) has the molecular formula C12H11ClF2N2O4 and a molecular weight of 320.68 g/mol. Its IUPAC name is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
PubChem CID8753061
Molecular FormulaC12H11ClF2N2O4
Molecular Weight320.68 g/mol
Exact Mass320.04
IUPAC Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C12H11ClF2N2O4/c1-5(10(18)17-12(20)16-2)21-11(19)6-3-8(14)9(15)4-7(6)13/h3-5H,1-2H3,(H2,16,17,18,20)/t5-/m0/s1
InChIKeyPGLTXTJUGFQZKV-YFKPBYRVSA-N
XLogP1.62
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.68
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8958755
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2,4-difluorobenzoate
CID 7951515
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 2565873
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
CID 7466276
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate
CID 9387928
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8509276
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8958752
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 16527062
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837440
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 46613799
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837439
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 16523243

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate?
The IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate (CID 8753061) is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate is CNC(=O)NC(=O)[C@H](C)OC(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate?
The InChIKey is PGLTXTJUGFQZKV-YFKPBYRVSA-N. The full InChI is InChI=1S/C12H11ClF2N2O4/c1-5(10(18)17-12(20)16-2)21-11(19)6-3-8(14)9(15)4-7(6)13/h3-5H,1-2H3,(H2,16,17,18,20)/t5-/m0/s1.
What are the key properties of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate?
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate has a molecular weight of 320.68 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 8753061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).