2-(6-methoxynaphthalen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid

C22H28N2O5 — CID 70916227

IUPAC2-(6-methoxynaphthalen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
SMILESCOc1ccc2cc(C(C(=O)O)N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1
InChIInChI=1S/C22H28N2O5/c1-22(2,3)29-21(27)24-11-9-23(10-12-24)19(20(25)26)17-6-5-16-14-18(28-4)8-7-15(16)13-17/h5-8,13-14,19H,9-12H2,1-4H3,(H,25,26)
InChIKeyYEDUIDODVNCXTH-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.53
Rot. Bonds4

About 2-(6-methoxynaphthalen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid

2-(6-methoxynaphthalen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid (PubChem CID 70916227) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-(6-methoxynaphthalen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-(6-methoxynaphthalen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
PubChem CID70916227
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name2-(6-methoxynaphthalen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
SMILESCOc1ccc2cc(C(C(=O)O)N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1
InChIInChI=1S/C22H28N2O5/c1-22(2,3)29-21(27)24-11-9-23(10-12-24)19(20(25)26)17-6-5-16-14-18(28-4)8-7-15(16)13-17/h5-8,13-14,19H,9-12H2,1-4H3,(H,25,26)
InChIKeyYEDUIDODVNCXTH-UHFFFAOYSA-N
XLogP3.53
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(6-methoxynaphthalen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid with MolForge

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Related Compounds

2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-naphthalen-2-ylacetic acid
CID 2762256
tert-butyl 4-[bis(4-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 171985225
tert-butyl 4-[2-[methoxy(methyl)amino]-1-naphthalen-2-yl-2-oxoethyl]piperazine-1-carboxylate
CID 89098000
(2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 7009980
3-[4-[carboxy-(6-methoxynaphthalen-2-yl)methyl]piperazin-1-yl]propanoic acid
CID 135118356
(2R)-2-(4-cyanophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 7146121
tert-butyl 4-[(1R)-2-amino-1-(4-methoxyphenyl)ethyl]piperazine-1-carboxylate
CID 28703897
tert-butyl 4-[1,2-bis(4-methoxyphenyl)ethyl]piperazine-1-carboxylate;ethane
CID 143935572
2-[(3S,5R)-3,5-bis(hydroxymethyl)piperidin-1-yl]-2-(6-methoxynaphthalen-2-yl)acetic acid
CID 134709706
tert-butyl 4-[2-(4-methoxyphenoxy)propanoyl]piperazine-1-carboxylate
CID 51331914
tert-butyl 4-(2,5-dimethoxyphenyl)piperazine-1-carboxylate
CID 113077843
2-(2-fluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 2762218

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxynaphthalen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-(6-methoxynaphthalen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid (CID 70916227) is 2-(6-methoxynaphthalen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-(6-methoxynaphthalen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-(6-methoxynaphthalen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid is COc1ccc2cc(C(C(=O)O)N3CCN(C(=O)OC(C)(C)C)CC3)ccc2c1.
What is the InChIKey of 2-(6-methoxynaphthalen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid?
The InChIKey is YEDUIDODVNCXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-22(2,3)29-21(27)24-11-9-23(10-12-24)19(20(25)26)17-6-5-16-14-18(28-4)8-7-15(16)13-17/h5-8,13-14,19H,9-12H2,1-4H3,(H,25,26).
What are the key properties of 2-(6-methoxynaphthalen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid?
2-(6-methoxynaphthalen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid has a molecular weight of 400.48 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxynaphthalen-2-yl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 70916227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).