[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] 3-fluorobenzoate

C14H17FN2O4 — CID 9198588

IUPAC[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] 3-fluorobenzoate
SMILESCCNC(=O)[C@@H](C)NC(=O)COC(=O)c1cccc(F)c1
InChIInChI=1S/C14H17FN2O4/c1-3-16-13(19)9(2)17-12(18)8-21-14(20)10-5-4-6-11(15)7-10/h4-7,9H,3,8H2,1-2H3,(H,16,19)(H,17,18)/t9-/m1/s1
InChIKeyVRRJCHTYFKGKJP-SECBINFHSA-N
MW296.30 g/mol
LogP0.62
Rot. Bonds6

About [2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] 3-fluorobenzoate

[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] 3-fluorobenzoate (PubChem CID 9198588) has the molecular formula C14H17FN2O4 and a molecular weight of 296.30 g/mol. Its IUPAC name is [2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] 3-fluorobenzoate
PubChem CID9198588
Molecular FormulaC14H17FN2O4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Name[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] 3-fluorobenzoate
SMILESCCNC(=O)[C@@H](C)NC(=O)COC(=O)c1cccc(F)c1
InChIInChI=1S/C14H17FN2O4/c1-3-16-13(19)9(2)17-12(18)8-21-14(20)10-5-4-6-11(15)7-10/h4-7,9H,3,8H2,1-2H3,(H,16,19)(H,17,18)/t9-/m1/s1
InChIKeyVRRJCHTYFKGKJP-SECBINFHSA-N
XLogP0.62
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] 3-fluorobenzoate with MolForge

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Related Compounds

[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] benzoate
CID 9018937
[2-(2-methylpropylamino)-2-oxoethyl] 3-fluorobenzoate
CID 4125940
[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 3-(trifluoromethyl)benzoate
CID 9014607
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-fluorobenzoate
CID 8612636
[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 95181082
[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 8612548
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 3-(dimethylamino)benzoate
CID 9228838
[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8664509
[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 9201468
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-fluorobenzoate
CID 9198504
[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 8611803
[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 8627011

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] 3-fluorobenzoate?
The IUPAC name of [2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] 3-fluorobenzoate (CID 9198588) is [2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] 3-fluorobenzoate.
What is the SMILES notation for [2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] 3-fluorobenzoate?
The canonical SMILES for [2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] 3-fluorobenzoate is CCNC(=O)[C@@H](C)NC(=O)COC(=O)c1cccc(F)c1.
What is the InChIKey of [2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] 3-fluorobenzoate?
The InChIKey is VRRJCHTYFKGKJP-SECBINFHSA-N. The full InChI is InChI=1S/C14H17FN2O4/c1-3-16-13(19)9(2)17-12(18)8-21-14(20)10-5-4-6-11(15)7-10/h4-7,9H,3,8H2,1-2H3,(H,16,19)(H,17,18)/t9-/m1/s1.
What are the key properties of [2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] 3-fluorobenzoate?
[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] 3-fluorobenzoate has a molecular weight of 296.30 g/mol, XLogP of 0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] 3-fluorobenzoate is sourced from PubChem (CID 9198588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).