methyl (2S)-1-[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)heptyl]pyrrolidine-2-carboxylate

C27H39N3O4 — CID 101133614

IUPACmethyl (2S)-1-[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)heptyl]pyrrolidine-2-carboxylate
SMILESCCCCCCC(c1nc(Cc2ccccc2)c(N2CCOCC2)o1)N1CCC[C@H]1C(=O)OC
InChIInChI=1S/C27H39N3O4/c1-3-4-5-9-13-23(30-15-10-14-24(30)27(31)32-2)25-28-22(20-21-11-7-6-8-12-21)26(34-25)29-16-18-33-19-17-29/h6-8,11-12,23-24H,3-5,9-10,13-20H2,1-2H3/t23?,24-/m0/s1
InChIKeyREZOFGFELYDWIY-CGAIIQECSA-N
MW469.63 g/mol
LogP4.75
Rot. Bonds11

About methyl (2S)-1-[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)heptyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)heptyl]pyrrolidine-2-carboxylate (PubChem CID 101133614) has the molecular formula C27H39N3O4 and a molecular weight of 469.63 g/mol. Its IUPAC name is methyl (2S)-1-[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)heptyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)heptyl]pyrrolidine-2-carboxylate
PubChem CID101133614
Molecular FormulaC27H39N3O4
Molecular Weight469.63 g/mol
Exact Mass469.29
IUPAC Namemethyl (2S)-1-[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)heptyl]pyrrolidine-2-carboxylate
SMILESCCCCCCC(c1nc(Cc2ccccc2)c(N2CCOCC2)o1)N1CCC[C@H]1C(=O)OC
InChIInChI=1S/C27H39N3O4/c1-3-4-5-9-13-23(30-15-10-14-24(30)27(31)32-2)25-28-22(20-21-11-7-6-8-12-21)26(34-25)29-16-18-33-19-17-29/h6-8,11-12,23-24H,3-5,9-10,13-20H2,1-2H3/t23?,24-/m0/s1
InChIKeyREZOFGFELYDWIY-CGAIIQECSA-N
XLogP4.75
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S)-1-[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)heptyl]pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)heptyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)heptyl]pyrrolidine-2-carboxylate (CID 101133614) is methyl (2S)-1-[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)heptyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)heptyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)heptyl]pyrrolidine-2-carboxylate is CCCCCCC(c1nc(Cc2ccccc2)c(N2CCOCC2)o1)N1CCC[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S)-1-[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)heptyl]pyrrolidine-2-carboxylate?
The InChIKey is REZOFGFELYDWIY-CGAIIQECSA-N. The full InChI is InChI=1S/C27H39N3O4/c1-3-4-5-9-13-23(30-15-10-14-24(30)27(31)32-2)25-28-22(20-21-11-7-6-8-12-21)26(34-25)29-16-18-33-19-17-29/h6-8,11-12,23-24H,3-5,9-10,13-20H2,1-2H3/t23?,24-/m0/s1.
What are the key properties of methyl (2S)-1-[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)heptyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)heptyl]pyrrolidine-2-carboxylate has a molecular weight of 469.63 g/mol, XLogP of 4.75, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)heptyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 101133614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).