[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-fluorobenzoate

C14H17FN2O4 — CID 8612636

IUPAC[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-fluorobenzoate
SMILESCC[C@H](C)NC(=O)NC(=O)COC(=O)c1cccc(F)c1
InChIInChI=1S/C14H17FN2O4/c1-3-9(2)16-14(20)17-12(18)8-21-13(19)10-5-4-6-11(15)7-10/h4-7,9H,3,8H2,1-2H3,(H2,16,17,18,20)/t9-/m0/s1
InChIKeyMDXLFABWOQSRSG-VIFPVBQESA-N
MW296.30 g/mol
LogP1.61
Rot. Bonds5

About [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-fluorobenzoate

[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-fluorobenzoate (PubChem CID 8612636) has the molecular formula C14H17FN2O4 and a molecular weight of 296.30 g/mol. Its IUPAC name is [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-fluorobenzoate
PubChem CID8612636
Molecular FormulaC14H17FN2O4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Name[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-fluorobenzoate
SMILESCC[C@H](C)NC(=O)NC(=O)COC(=O)c1cccc(F)c1
InChIInChI=1S/C14H17FN2O4/c1-3-9(2)16-14(20)17-12(18)8-21-13(19)10-5-4-6-11(15)7-10/h4-7,9H,3,8H2,1-2H3,(H2,16,17,18,20)/t9-/m0/s1
InChIKeyMDXLFABWOQSRSG-VIFPVBQESA-N
XLogP1.61
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8702748
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7960790
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8529157
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728202
[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 9198588
[2-(2-methylpropylamino)-2-oxoethyl] 3-fluorobenzoate
CID 4125940
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7214460
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(trifluoromethyl)benzoate
CID 2504258
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 7680181
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-chlorobenzoate
CID 7775896
[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 95181082
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-fluorobenzoate
CID 2523545

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-fluorobenzoate?
The IUPAC name of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-fluorobenzoate (CID 8612636) is [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-fluorobenzoate.
What is the SMILES notation for [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-fluorobenzoate?
The canonical SMILES for [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-fluorobenzoate is CC[C@H](C)NC(=O)NC(=O)COC(=O)c1cccc(F)c1.
What is the InChIKey of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-fluorobenzoate?
The InChIKey is MDXLFABWOQSRSG-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17FN2O4/c1-3-9(2)16-14(20)17-12(18)8-21-13(19)10-5-4-6-11(15)7-10/h4-7,9H,3,8H2,1-2H3,(H2,16,17,18,20)/t9-/m0/s1.
What are the key properties of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-fluorobenzoate?
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-fluorobenzoate has a molecular weight of 296.30 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-fluorobenzoate is sourced from PubChem (CID 8612636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).