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

C27H32N4O6 — CID 70118789

IUPAC2-[4-[[3-[4-[(benzylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(carboxymethoxy)piperidin-1-yl]acetic acid
SMILESO=C(O)COC1(CC2CC(c3ccc(C=NNCc4ccccc4)cc3)=NO2)CCN(CC(=O)O)CC1
InChIInChI=1S/C27H32N4O6/c32-25(33)18-31-12-10-27(11-13-31,36-19-26(34)35)15-23-14-24(30-37-23)22-8-6-21(7-9-22)17-29-28-16-20-4-2-1-3-5-20/h1-9,17,23,28H,10-16,18-19H2,(H,32,33)(H,34,35)
InChIKeyBUPSUCAXASBLLX-UHFFFAOYSA-N
MW508.58 g/mol
LogP2.71
Rot. Bonds12

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

2-[4-[[3-[4-[(benzylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(carboxymethoxy)piperidin-1-yl]acetic acid (PubChem CID 70118789) has the molecular formula C27H32N4O6 and a molecular weight of 508.58 g/mol. Its IUPAC name is 2-[4-[[3-[4-[(benzylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(carboxymethoxy)piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[4-[(benzylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(carboxymethoxy)piperidin-1-yl]acetic acid
PubChem CID70118789
Molecular FormulaC27H32N4O6
Molecular Weight508.58 g/mol
Exact Mass508.23
IUPAC Name2-[4-[[3-[4-[(benzylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(carboxymethoxy)piperidin-1-yl]acetic acid
SMILESO=C(O)COC1(CC2CC(c3ccc(C=NNCc4ccccc4)cc3)=NO2)CCN(CC(=O)O)CC1
InChIInChI=1S/C27H32N4O6/c32-25(33)18-31-12-10-27(11-13-31,36-19-26(34)35)15-23-14-24(30-37-23)22-8-6-21(7-9-22)17-29-28-16-20-4-2-1-3-5-20/h1-9,17,23,28H,10-16,18-19H2,(H,32,33)(H,34,35)
InChIKeyBUPSUCAXASBLLX-UHFFFAOYSA-N
XLogP2.71
TPSA133.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[4-[(benzylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(carboxymethoxy)piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-[4-[(benzylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(carboxymethoxy)piperidin-1-yl]acetic acid (CID 70118789) is 2-[4-[[3-[4-[(benzylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(carboxymethoxy)piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-[4-[(benzylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(carboxymethoxy)piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-[4-[(benzylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(carboxymethoxy)piperidin-1-yl]acetic acid is O=C(O)COC1(CC2CC(c3ccc(C=NNCc4ccccc4)cc3)=NO2)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[[3-[4-[(benzylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(carboxymethoxy)piperidin-1-yl]acetic acid?
The InChIKey is BUPSUCAXASBLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O6/c32-25(33)18-31-12-10-27(11-13-31,36-19-26(34)35)15-23-14-24(30-37-23)22-8-6-21(7-9-22)17-29-28-16-20-4-2-1-3-5-20/h1-9,17,23,28H,10-16,18-19H2,(H,32,33)(H,34,35).
What are the key properties of 2-[4-[[3-[4-[(benzylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(carboxymethoxy)piperidin-1-yl]acetic acid?
2-[4-[[3-[4-[(benzylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(carboxymethoxy)piperidin-1-yl]acetic acid has a molecular weight of 508.58 g/mol, XLogP of 2.71, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[4-[(benzylhydrazinylidene)methyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-(carboxymethoxy)piperidin-1-yl]acetic acid is sourced from PubChem (CID 70118789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).