2-[4-[[3-[4-[(benzyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-4-(carboxymethoxy)piperidin-1-yl]acetic acid

C27H34N4O6 — CID 91231168

IUPAC2-[4-[[3-[4-[(benzyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-4-(carboxymethoxy)piperidin-1-yl]acetic acid
SMILESO=C(O)COC1(CC2CC(c3ccc(C/N=N/Cc4ccccc4)cc3)NO2)CCN(CC(=O)O)CC1
InChIInChI=1S/C27H34N4O6/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/h1-9,23-24,30H,10-19H2,(H,32,33)(H,34,35)/b29-28+
InChIKeyROINDDMDJFKXHG-ZQHSETAFSA-N
MW510.59 g/mol
LogP3.58
Rot. Bonds12

About 2-[4-[[3-[4-[(benzyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-4-(carboxymethoxy)piperidin-1-yl]acetic acid

2-[4-[[3-[4-[(benzyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-4-(carboxymethoxy)piperidin-1-yl]acetic acid (PubChem CID 91231168) has the molecular formula C27H34N4O6 and a molecular weight of 510.59 g/mol. Its IUPAC name is 2-[4-[[3-[4-[(benzyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-4-(carboxymethoxy)piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-[4-[(benzyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-4-(carboxymethoxy)piperidin-1-yl]acetic acid
PubChem CID91231168
Molecular FormulaC27H34N4O6
Molecular Weight510.59 g/mol
Exact Mass510.25
IUPAC Name2-[4-[[3-[4-[(benzyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-4-(carboxymethoxy)piperidin-1-yl]acetic acid
SMILESO=C(O)COC1(CC2CC(c3ccc(C/N=N/Cc4ccccc4)cc3)NO2)CCN(CC(=O)O)CC1
InChIInChI=1S/C27H34N4O6/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/h1-9,23-24,30H,10-19H2,(H,32,33)(H,34,35)/b29-28+
InChIKeyROINDDMDJFKXHG-ZQHSETAFSA-N
XLogP3.58
TPSA133.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[4-[(benzyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-4-(carboxymethoxy)piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-[4-[(benzyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-4-(carboxymethoxy)piperidin-1-yl]acetic acid (CID 91231168) is 2-[4-[[3-[4-[(benzyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-4-(carboxymethoxy)piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-[4-[(benzyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-4-(carboxymethoxy)piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-[4-[(benzyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-4-(carboxymethoxy)piperidin-1-yl]acetic acid is O=C(O)COC1(CC2CC(c3ccc(C/N=N/Cc4ccccc4)cc3)NO2)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[[3-[4-[(benzyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-4-(carboxymethoxy)piperidin-1-yl]acetic acid?
The InChIKey is ROINDDMDJFKXHG-ZQHSETAFSA-N. The full InChI is InChI=1S/C27H34N4O6/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/h1-9,23-24,30H,10-19H2,(H,32,33)(H,34,35)/b29-28+.
What are the key properties of 2-[4-[[3-[4-[(benzyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-4-(carboxymethoxy)piperidin-1-yl]acetic acid?
2-[4-[[3-[4-[(benzyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-4-(carboxymethoxy)piperidin-1-yl]acetic acid has a molecular weight of 510.59 g/mol, XLogP of 3.58, 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-[(benzyldiazenyl)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]-4-(carboxymethoxy)piperidin-1-yl]acetic acid is sourced from PubChem (CID 91231168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).