[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate

C14H17ClFNO3 — CID 8620443

IUPAC[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
SMILESCC(C)[C@H](C)NC(=O)COC(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C14H17ClFNO3/c1-8(2)9(3)17-13(18)7-20-14(19)11-6-10(15)4-5-12(11)16/h4-6,8-9H,7H2,1-3H3,(H,17,18)/t9-/m0/s1
InChIKeyHSFVUHWXYWSSIR-VIFPVBQESA-N
MW301.75 g/mol
LogP2.80
Rot. Bonds5

About [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate (PubChem CID 8620443) has the molecular formula C14H17ClFNO3 and a molecular weight of 301.75 g/mol. Its IUPAC name is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate.

Molecular Properties

Compound Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
PubChem CID8620443
Molecular FormulaC14H17ClFNO3
Molecular Weight301.75 g/mol
Exact Mass301.09
IUPAC Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
SMILESCC(C)[C@H](C)NC(=O)COC(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C14H17ClFNO3/c1-8(2)9(3)17-13(18)7-20-14(19)11-6-10(15)4-5-12(11)16/h4-6,8-9H,7H2,1-3H3,(H,17,18)/t9-/m0/s1
InChIKeyHSFVUHWXYWSSIR-VIFPVBQESA-N
XLogP2.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate with MolForge

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Related Compounds

[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate
CID 95181216
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2640518
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624870
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 5-chloro-2-fluorobenzoate
CID 8624862
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624814
[2-(benzhydrylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619818
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8987262
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 46826210
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,3-dichlorobenzoate
CID 2645595
[2-(2-methoxyethylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620148
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 7763020
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7471728

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate?
The IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate (CID 8620443) is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate.
What is the SMILES notation for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate?
The canonical SMILES for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate is CC(C)[C@H](C)NC(=O)COC(=O)c1cc(Cl)ccc1F.
What is the InChIKey of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate?
The InChIKey is HSFVUHWXYWSSIR-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17ClFNO3/c1-8(2)9(3)17-13(18)7-20-14(19)11-6-10(15)4-5-12(11)16/h4-6,8-9H,7H2,1-3H3,(H,17,18)/t9-/m0/s1.
What are the key properties of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate?
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate has a molecular weight of 301.75 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate is sourced from PubChem (CID 8620443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).