methyl (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate

C21H24FN3O3 — CID 2012604

IUPACmethyl (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H24FN3O3/c1-28-20(26)19(15-16-5-3-2-4-6-16)23-21(27)25-13-11-24(12-14-25)18-9-7-17(22)8-10-18/h2-10,19H,11-15H2,1H3,(H,23,27)/t19-/m0/s1
InChIKeyZZGJJHIDAFXOHH-IBGZPJMESA-N
MW385.44 g/mol
LogP2.44
Rot. Bonds5

About methyl (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate (PubChem CID 2012604) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate
PubChem CID2012604
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC Namemethyl (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H24FN3O3/c1-28-20(26)19(15-16-5-3-2-4-6-16)23-21(27)25-13-11-24(12-14-25)18-9-7-17(22)8-10-18/h2-10,19H,11-15H2,1H3,(H,23,27)/t19-/m0/s1
InChIKeyZZGJJHIDAFXOHH-IBGZPJMESA-N
XLogP2.44
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate (CID 2012604) is methyl (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of methyl (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is ZZGJJHIDAFXOHH-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24FN3O3/c1-28-20(26)19(15-16-5-3-2-4-6-16)23-21(27)25-13-11-24(12-14-25)18-9-7-17(22)8-10-18/h2-10,19H,11-15H2,1H3,(H,23,27)/t19-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 385.44 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 2012604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).