1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-5-oxopyrrolidine-3-carboxylic acid

C21H28N2O6 — CID 168690416

IUPAC1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(N3CC(C(=O)O)CC3=O)cc2)CC1
InChIInChI=1S/C21H28N2O6/c1-21(2,3)29-20(27)22-10-8-17(9-11-22)28-16-6-4-15(5-7-16)23-13-14(19(25)26)12-18(23)24/h4-7,14,17H,8-13H2,1-3H3,(H,25,26)
InChIKeyQGHVLJAWGHBSJW-UHFFFAOYSA-N
MW404.46 g/mol
LogP2.90
Rot. Bonds4

About 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-5-oxopyrrolidine-3-carboxylic acid

1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168690416) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168690416
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(N3CC(C(=O)O)CC3=O)cc2)CC1
InChIInChI=1S/C21H28N2O6/c1-21(2,3)29-20(27)22-10-8-17(9-11-22)28-16-6-4-15(5-7-16)23-13-14(19(25)26)12-18(23)24/h4-7,14,17H,8-13H2,1-3H3,(H,25,26)
InChIKeyQGHVLJAWGHBSJW-UHFFFAOYSA-N
XLogP2.90
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-5-oxopyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

tert-butyl 4-[4-(hydroxymethyl)phenoxy]piperidine-1-carboxylate
CID 22632413
tert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate
CID 18700263
(3R)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 42544015
tert-butyl 4-(4-amino-2,3,5,6-tetradeuteriophenoxy)piperidine-1-carboxylate
CID 165111874
tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]piperidine-1-carboxylate
CID 23366945
tert-butyl (3S)-3-(4-formylphenoxy)pyrrolidine-1-carboxylate
CID 11779039
2-methoxy-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]acetic acid
CID 70065571
tert-butyl 4-(4-phenothiazin-10-ylphenoxy)piperidine-1-carboxylate
CID 58293886
tert-butyl 4-(4-amino-3-methylphenoxy)piperidine-1-carboxylate
CID 18542772
tert-butyl 4-[4-[(E)-3-oxoprop-1-enyl]phenoxy]piperidine-1-carboxylate
CID 142898406
tert-butyl 4-[4-(2-methyl-4-oxoquinazolin-3-yl)phenoxy]piperidine-1-carboxylate
CID 23151302
1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690127

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-5-oxopyrrolidine-3-carboxylic acid (CID 168690416) is 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-5-oxopyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCC(Oc2ccc(N3CC(C(=O)O)CC3=O)cc2)CC1.
What is the InChIKey of 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is QGHVLJAWGHBSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6/c1-21(2,3)29-20(27)22-10-8-17(9-11-22)28-16-6-4-15(5-7-16)23-13-14(19(25)26)12-18(23)24/h4-7,14,17H,8-13H2,1-3H3,(H,25,26).
What are the key properties of 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 404.46 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168690416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).