2-[4-(carboxymethoxy)-4-[[3-[4-(piperidin-1-yliminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid

C25H34N4O6 — CID 70118322

IUPAC2-[4-(carboxymethoxy)-4-[[3-[4-(piperidin-1-yliminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
SMILESO=C(O)COC1(CC2CC(c3ccc(C=NN4CCCCC4)cc3)=NO2)CCN(CC(=O)O)CC1
InChIInChI=1S/C25H34N4O6/c30-23(31)17-28-12-8-25(9-13-28,34-18-24(32)33)15-21-14-22(27-35-21)20-6-4-19(5-7-20)16-26-29-10-2-1-3-11-29/h4-7,16,21H,1-3,8-15,17-18H2,(H,30,31)(H,32,33)
InChIKeyAMEKCVJUKWHYNO-UHFFFAOYSA-N
MW486.57 g/mol
LogP2.41
Rot. Bonds10

About 2-[4-(carboxymethoxy)-4-[[3-[4-(piperidin-1-yliminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid

2-[4-(carboxymethoxy)-4-[[3-[4-(piperidin-1-yliminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid (PubChem CID 70118322) has the molecular formula C25H34N4O6 and a molecular weight of 486.57 g/mol. Its IUPAC name is 2-[4-(carboxymethoxy)-4-[[3-[4-(piperidin-1-yliminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethoxy)-4-[[3-[4-(piperidin-1-yliminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
PubChem CID70118322
Molecular FormulaC25H34N4O6
Molecular Weight486.57 g/mol
Exact Mass486.25
IUPAC Name2-[4-(carboxymethoxy)-4-[[3-[4-(piperidin-1-yliminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
SMILESO=C(O)COC1(CC2CC(c3ccc(C=NN4CCCCC4)cc3)=NO2)CCN(CC(=O)O)CC1
InChIInChI=1S/C25H34N4O6/c30-23(31)17-28-12-8-25(9-13-28,34-18-24(32)33)15-21-14-22(27-35-21)20-6-4-19(5-7-20)16-26-29-10-2-1-3-11-29/h4-7,16,21H,1-3,8-15,17-18H2,(H,30,31)(H,32,33)
InChIKeyAMEKCVJUKWHYNO-UHFFFAOYSA-N
XLogP2.41
TPSA124.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethoxy)-4-[[3-[4-(piperidin-1-yliminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethoxy)-4-[[3-[4-(piperidin-1-yliminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid (CID 70118322) is 2-[4-(carboxymethoxy)-4-[[3-[4-(piperidin-1-yliminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethoxy)-4-[[3-[4-(piperidin-1-yliminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethoxy)-4-[[3-[4-(piperidin-1-yliminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid is O=C(O)COC1(CC2CC(c3ccc(C=NN4CCCCC4)cc3)=NO2)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(carboxymethoxy)-4-[[3-[4-(piperidin-1-yliminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid?
The InChIKey is AMEKCVJUKWHYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O6/c30-23(31)17-28-12-8-25(9-13-28,34-18-24(32)33)15-21-14-22(27-35-21)20-6-4-19(5-7-20)16-26-29-10-2-1-3-11-29/h4-7,16,21H,1-3,8-15,17-18H2,(H,30,31)(H,32,33).
What are the key properties of 2-[4-(carboxymethoxy)-4-[[3-[4-(piperidin-1-yliminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid?
2-[4-(carboxymethoxy)-4-[[3-[4-(piperidin-1-yliminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid has a molecular weight of 486.57 g/mol, XLogP of 2.41, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethoxy)-4-[[3-[4-(piperidin-1-yliminomethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 70118322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).