methyl (2R,3R)-2-[[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate

C21H34FN3O4+2 — CID 8972318

IUPACmethyl (2R,3R)-2-[[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate
SMILESCC[C@@H](C)[C@@H](NC(=O)C[NH+]1CC[NH+](Cc2cc(F)ccc2OC)CC1)C(=O)OC
InChIInChI=1S/C21H32FN3O4/c1-5-15(2)20(21(27)29-4)23-19(26)14-25-10-8-24(9-11-25)13-16-12-17(22)6-7-18(16)28-3/h6-7,12,15,20H,5,8-11,13-14H2,1-4H3,(H,23,26)/p+2/t15-,20-/m1/s1
InChIKeyQQICZYPSMOYELA-FOIQADDNSA-P
MW411.52 g/mol
LogP-1.18
Rot. Bonds9

About methyl (2R,3R)-2-[[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate

methyl (2R,3R)-2-[[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate (PubChem CID 8972318) has the molecular formula C21H34FN3O4+2 and a molecular weight of 411.52 g/mol. Its IUPAC name is methyl (2R,3R)-2-[[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-[[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate
PubChem CID8972318
Molecular FormulaC21H34FN3O4+2
Molecular Weight411.52 g/mol
Exact Mass411.25
IUPAC Namemethyl (2R,3R)-2-[[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate
SMILESCC[C@@H](C)[C@@H](NC(=O)C[NH+]1CC[NH+](Cc2cc(F)ccc2OC)CC1)C(=O)OC
InChIInChI=1S/C21H32FN3O4/c1-5-15(2)20(21(27)29-4)23-19(26)14-25-10-8-24(9-11-25)13-16-12-17(22)6-7-18(16)28-3/h6-7,12,15,20H,5,8-11,13-14H2,1-4H3,(H,23,26)/p+2/t15-,20-/m1/s1
InChIKeyQQICZYPSMOYELA-FOIQADDNSA-P
XLogP-1.18
TPSA73.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 5-1.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl (2R,3R)-2-[[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate with MolForge

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Related Compounds

methyl (2S,3R)-2-[[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate
CID 8997792
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436447
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436461
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8972445
methyl (2R,3S)-3-methyl-2-[[2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate
CID 8597807
N-(4-acetamidophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9436183
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(2R)-2-phenylbutyl]acetamide
CID 8749915
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(3-methylbutylcarbamoyl)acetamide
CID 9436319
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 9436485
N-[(1S)-1-cyclopropylethyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997867
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 9436247
N-(2-chloro-4-fluorophenyl)-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8997041

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-[[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2R,3R)-2-[[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate (CID 8972318) is methyl (2R,3R)-2-[[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2R,3R)-2-[[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2R,3R)-2-[[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate is CC[C@@H](C)[C@@H](NC(=O)C[NH+]1CC[NH+](Cc2cc(F)ccc2OC)CC1)C(=O)OC.
What is the InChIKey of methyl (2R,3R)-2-[[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate?
The InChIKey is QQICZYPSMOYELA-FOIQADDNSA-P. The full InChI is InChI=1S/C21H32FN3O4/c1-5-15(2)20(21(27)29-4)23-19(26)14-25-10-8-24(9-11-25)13-16-12-17(22)6-7-18(16)28-3/h6-7,12,15,20H,5,8-11,13-14H2,1-4H3,(H,23,26)/p+2/t15-,20-/m1/s1.
What are the key properties of methyl (2R,3R)-2-[[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate?
methyl (2R,3R)-2-[[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate has a molecular weight of 411.52 g/mol, XLogP of -1.18, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-[[2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate is sourced from PubChem (CID 8972318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).