[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C25H30FN3O5 — CID 25163647

IUPAC[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H30FN3O5/c1-18(2)23(27-25(32)34-16-19-6-4-3-5-7-19)24(31)33-17-22(30)29-14-12-28(13-15-29)21-10-8-20(26)9-11-21/h3-11,18,23H,12-17H2,1-2H3,(H,27,32)/t23-/m0/s1
InChIKeyHGKWAOPTIMUORK-QHCPKHFHSA-N
MW471.53 g/mol
LogP2.97
Rot. Bonds8

About [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 25163647) has the molecular formula C25H30FN3O5 and a molecular weight of 471.53 g/mol. Its IUPAC name is [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID25163647
Molecular FormulaC25H30FN3O5
Molecular Weight471.53 g/mol
Exact Mass471.22
IUPAC Name[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H30FN3O5/c1-18(2)23(27-25(32)34-16-19-6-4-3-5-7-19)24(31)33-17-22(30)29-14-12-28(13-15-29)21-10-8-20(26)9-11-21/h3-11,18,23H,12-17H2,1-2H3,(H,27,32)/t23-/m0/s1
InChIKeyHGKWAOPTIMUORK-QHCPKHFHSA-N
XLogP2.97
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 25163647) is [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is HGKWAOPTIMUORK-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H30FN3O5/c1-18(2)23(27-25(32)34-16-19-6-4-3-5-7-19)24(31)33-17-22(30)29-14-12-28(13-15-29)21-10-8-20(26)9-11-21/h3-11,18,23H,12-17H2,1-2H3,(H,27,32)/t23-/m0/s1.
What are the key properties of [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 471.53 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 25163647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).