methyl (2S)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C20H30FN3O4 — CID 67057029

IUPACmethyl (2S)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CNC(=O)OC(C)(C)C)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C20H30FN3O4/c1-20(2,3)28-19(26)22-13-17(18(25)27-4)24-11-9-23(10-12-24)14-15-5-7-16(21)8-6-15/h5-8,17H,9-14H2,1-4H3,(H,22,26)/t17-/m0/s1
InChIKeyVSKINFUMRURTEL-KRWDZBQOSA-N
MW395.48 g/mol
LogP2.01
Rot. Bonds6

About methyl (2S)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 67057029) has the molecular formula C20H30FN3O4 and a molecular weight of 395.48 g/mol. Its IUPAC name is methyl (2S)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID67057029
Molecular FormulaC20H30FN3O4
Molecular Weight395.48 g/mol
Exact Mass395.22
IUPAC Namemethyl (2S)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CNC(=O)OC(C)(C)C)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C20H30FN3O4/c1-20(2,3)28-19(26)22-13-17(18(25)27-4)24-11-9-23(10-12-24)14-15-5-7-16(21)8-6-15/h5-8,17H,9-14H2,1-4H3,(H,22,26)/t17-/m0/s1
InChIKeyVSKINFUMRURTEL-KRWDZBQOSA-N
XLogP2.01
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 67057029) is methyl (2S)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](CNC(=O)OC(C)(C)C)N1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of methyl (2S)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is VSKINFUMRURTEL-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H30FN3O4/c1-20(2,3)28-19(26)22-13-17(18(25)27-4)24-11-9-23(10-12-24)14-15-5-7-16(21)8-6-15/h5-8,17H,9-14H2,1-4H3,(H,22,26)/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 395.48 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 67057029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).