bis(3-pentyl-3-phenylazetidin-1-yl) oxalate

C30H40N2O4 — CID 66988513

IUPACbis(3-pentyl-3-phenylazetidin-1-yl) oxalate
SMILESCCCCCC1(c2ccccc2)CN(OC(=O)C(=O)ON2CC(CCCCC)(c3ccccc3)C2)C1
InChIInChI=1S/C30H40N2O4/c1-3-5-13-19-29(25-15-9-7-10-16-25)21-31(22-29)35-27(33)28(34)36-32-23-30(24-32,20-14-6-4-2)26-17-11-8-12-18-26/h7-12,15-18H,3-6,13-14,19-24H2,1-2H3
InChIKeyYANNJKNTXRDIIY-UHFFFAOYSA-N
MW492.66 g/mol
LogP5.57
Rot. Bonds12

About bis(3-pentyl-3-phenylazetidin-1-yl) oxalate

bis(3-pentyl-3-phenylazetidin-1-yl) oxalate (PubChem CID 66988513) has the molecular formula C30H40N2O4 and a molecular weight of 492.66 g/mol. Its IUPAC name is bis(3-pentyl-3-phenylazetidin-1-yl) oxalate.

Molecular Properties

Compound Namebis(3-pentyl-3-phenylazetidin-1-yl) oxalate
PubChem CID66988513
Molecular FormulaC30H40N2O4
Molecular Weight492.66 g/mol
Exact Mass492.30
IUPAC Namebis(3-pentyl-3-phenylazetidin-1-yl) oxalate
SMILESCCCCCC1(c2ccccc2)CN(OC(=O)C(=O)ON2CC(CCCCC)(c3ccccc3)C2)C1
InChIInChI=1S/C30H40N2O4/c1-3-5-13-19-29(25-15-9-7-10-16-25)21-31(22-29)35-27(33)28(34)36-32-23-30(24-32,20-14-6-4-2)26-17-11-8-12-18-26/h7-12,15-18H,3-6,13-14,19-24H2,1-2H3
InChIKeyYANNJKNTXRDIIY-UHFFFAOYSA-N
XLogP5.57
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Bis[3-[fluoro-(2,4,6-trifluorophenyl)methyl]azetidin-1-yl] oxalate
CID 134519887
Bis[3-[(2,4-difluorophenyl)-fluoromethyl]azetidin-1-yl] oxalate
CID 134519893
Bis[3-[fluoro-(3,4,5-trifluorophenyl)methyl]azetidin-1-yl] oxalate
CID 134519896
Bis[3-[fluoro-(2,3,4-trifluorophenyl)methyl]azetidin-1-yl] oxalate
CID 134519903
Bis[3-[(2,6-difluorophenyl)-fluoromethyl]azetidin-1-yl] oxalate
CID 135339016
Bis[3-[fluoro-(2,3,5,6-tetrafluorophenyl)methyl]azetidin-1-yl] oxalate
CID 135339017
Bis[3-[(2,5-difluorophenyl)-fluoromethyl]azetidin-1-yl] oxalate
CID 135339020
Bis[3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidin-1-yl] oxalate
CID 135339021
3-Phenylazetidine hemioxalate
CID 155487541
Bis(3-phenylazetidin-1-yl) oxalate
CID 156026320

Frequently Asked Questions

What is the IUPAC name of bis(3-pentyl-3-phenylazetidin-1-yl) oxalate?
The IUPAC name of bis(3-pentyl-3-phenylazetidin-1-yl) oxalate (CID 66988513) is bis(3-pentyl-3-phenylazetidin-1-yl) oxalate.
What is the SMILES notation for bis(3-pentyl-3-phenylazetidin-1-yl) oxalate?
The canonical SMILES for bis(3-pentyl-3-phenylazetidin-1-yl) oxalate is CCCCCC1(c2ccccc2)CN(OC(=O)C(=O)ON2CC(CCCCC)(c3ccccc3)C2)C1.
What is the InChIKey of bis(3-pentyl-3-phenylazetidin-1-yl) oxalate?
The InChIKey is YANNJKNTXRDIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O4/c1-3-5-13-19-29(25-15-9-7-10-16-25)21-31(22-29)35-27(33)28(34)36-32-23-30(24-32,20-14-6-4-2)26-17-11-8-12-18-26/h7-12,15-18H,3-6,13-14,19-24H2,1-2H3.
What are the key properties of bis(3-pentyl-3-phenylazetidin-1-yl) oxalate?
bis(3-pentyl-3-phenylazetidin-1-yl) oxalate has a molecular weight of 492.66 g/mol, XLogP of 5.57, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-pentyl-3-phenylazetidin-1-yl) oxalate is sourced from PubChem (CID 66988513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).