methyl (2R)-2-[[(2R)-1-acetyl-4-(3-fluorobenzoyl)piperazine-2-carbonyl]amino]propanoate

C18H22FN3O5 — CID 163074423

IUPACmethyl (2R)-2-[[(2R)-1-acetyl-4-(3-fluorobenzoyl)piperazine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)[C@H]1CN(C(=O)c2cccc(F)c2)CCN1C(C)=O
InChIInChI=1S/C18H22FN3O5/c1-11(18(26)27-3)20-16(24)15-10-21(7-8-22(15)12(2)23)17(25)13-5-4-6-14(19)9-13/h4-6,9,11,15H,7-8,10H2,1-3H3,(H,20,24)/t11-,15-/m1/s1
InChIKeyFBDKBPVFHVYDBT-IAQYHMDHSA-N
MW379.39 g/mol
LogP0.18
Rot. Bonds4

About methyl (2R)-2-[[(2R)-1-acetyl-4-(3-fluorobenzoyl)piperazine-2-carbonyl]amino]propanoate

methyl (2R)-2-[[(2R)-1-acetyl-4-(3-fluorobenzoyl)piperazine-2-carbonyl]amino]propanoate (PubChem CID 163074423) has the molecular formula C18H22FN3O5 and a molecular weight of 379.39 g/mol. Its IUPAC name is methyl (2R)-2-[[(2R)-1-acetyl-4-(3-fluorobenzoyl)piperazine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2R)-1-acetyl-4-(3-fluorobenzoyl)piperazine-2-carbonyl]amino]propanoate
PubChem CID163074423
Molecular FormulaC18H22FN3O5
Molecular Weight379.39 g/mol
Exact Mass379.15
IUPAC Namemethyl (2R)-2-[[(2R)-1-acetyl-4-(3-fluorobenzoyl)piperazine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](C)NC(=O)[C@H]1CN(C(=O)c2cccc(F)c2)CCN1C(C)=O
InChIInChI=1S/C18H22FN3O5/c1-11(18(26)27-3)20-16(24)15-10-21(7-8-22(15)12(2)23)17(25)13-5-4-6-14(19)9-13/h4-6,9,11,15H,7-8,10H2,1-3H3,(H,20,24)/t11-,15-/m1/s1
InChIKeyFBDKBPVFHVYDBT-IAQYHMDHSA-N
XLogP0.18
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2R)-1-acetyl-4-(3-fluorobenzoyl)piperazine-2-carbonyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[[(2R)-1-acetyl-4-(3-fluorobenzoyl)piperazine-2-carbonyl]amino]propanoate (CID 163074423) is methyl (2R)-2-[[(2R)-1-acetyl-4-(3-fluorobenzoyl)piperazine-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[(2R)-1-acetyl-4-(3-fluorobenzoyl)piperazine-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[[(2R)-1-acetyl-4-(3-fluorobenzoyl)piperazine-2-carbonyl]amino]propanoate is COC(=O)[C@@H](C)NC(=O)[C@H]1CN(C(=O)c2cccc(F)c2)CCN1C(C)=O.
What is the InChIKey of methyl (2R)-2-[[(2R)-1-acetyl-4-(3-fluorobenzoyl)piperazine-2-carbonyl]amino]propanoate?
The InChIKey is FBDKBPVFHVYDBT-IAQYHMDHSA-N. The full InChI is InChI=1S/C18H22FN3O5/c1-11(18(26)27-3)20-16(24)15-10-21(7-8-22(15)12(2)23)17(25)13-5-4-6-14(19)9-13/h4-6,9,11,15H,7-8,10H2,1-3H3,(H,20,24)/t11-,15-/m1/s1.
What are the key properties of methyl (2R)-2-[[(2R)-1-acetyl-4-(3-fluorobenzoyl)piperazine-2-carbonyl]amino]propanoate?
methyl (2R)-2-[[(2R)-1-acetyl-4-(3-fluorobenzoyl)piperazine-2-carbonyl]amino]propanoate has a molecular weight of 379.39 g/mol, XLogP of 0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2R)-1-acetyl-4-(3-fluorobenzoyl)piperazine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 163074423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).