[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate

C16H18ClF2NO5 — CID 9229704

IUPAC[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)COC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C16H18ClF2NO5/c1-8(2)4-13(16(23)24-3)20-14(21)7-25-15(22)9-5-11(18)12(19)6-10(9)17/h5-6,8,13H,4,7H2,1-3H3,(H,20,21)/t13-/m1/s1
InChIKeyULOXWWMHTBZFAD-CYBMUJFWSA-N
MW377.77 g/mol
LogP2.48
Rot. Bonds7

About [2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate

[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (PubChem CID 9229704) has the molecular formula C16H18ClF2NO5 and a molecular weight of 377.77 g/mol. Its IUPAC name is [2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
PubChem CID9229704
Molecular FormulaC16H18ClF2NO5
Molecular Weight377.77 g/mol
Exact Mass377.08
IUPAC Name[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)COC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C16H18ClF2NO5/c1-8(2)4-13(16(23)24-3)20-14(21)7-25-15(22)9-5-11(18)12(19)6-10(9)17/h5-6,8,13H,4,7H2,1-3H3,(H,20,21)/t13-/m1/s1
InChIKeyULOXWWMHTBZFAD-CYBMUJFWSA-N
XLogP2.48
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.77
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 55397258
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841113
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 46828992
methyl (2R)-2-[[2-[2-(2-chloro-6-fluorophenyl)acetyl]oxyacetyl]amino]-4-methylpentanoate
CID 9202776
[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2,3-dimethylbenzoate
CID 9079590
[2-(methylcarbamoylamino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 4650274
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] benzoate
CID 9018914
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-hydroxy-4-methoxybenzoate
CID 9406247
methyl (2R)-2-[[2-[2-(4-chlorophenyl)acetyl]oxyacetyl]amino]-4-methylpentanoate
CID 9229346
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 55444360
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 55397352
[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 9008699

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The IUPAC name of [2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (CID 9229704) is [2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for [2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for [2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is COC(=O)[C@@H](CC(C)C)NC(=O)COC(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of [2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The InChIKey is ULOXWWMHTBZFAD-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H18ClF2NO5/c1-8(2)4-13(16(23)24-3)20-14(21)7-25-15(22)9-5-11(18)12(19)6-10(9)17/h5-6,8,13H,4,7H2,1-3H3,(H,20,21)/t13-/m1/s1.
What are the key properties of [2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate has a molecular weight of 377.77 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 9229704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).