butyl (3S,6R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,7,7a-tetrahydroimidazo[1,2-b][1,2]oxazole-6-carboxylate

C24H30N2O3 — CID 101052917

IUPACbutyl (3S,6R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,7,7a-tetrahydroimidazo[1,2-b][1,2]oxazole-6-carboxylate
SMILESCCCCOC(=O)[C@@]1(C)C[C@H]2N(Cc3ccccc3)C[C@H](c3ccccc3)N2O1
InChIInChI=1S/C24H30N2O3/c1-3-4-15-28-23(27)24(2)16-22-25(17-19-11-7-5-8-12-19)18-21(26(22)29-24)20-13-9-6-10-14-20/h5-14,21-22H,3-4,15-18H2,1-2H3/t21-,22+,24-/m1/s1
InChIKeyOXCCLFDFMHYFFE-AOHZBQACSA-N
MW394.52 g/mol
LogP4.31
Rot. Bonds7

About butyl (3S,6R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,7,7a-tetrahydroimidazo[1,2-b][1,2]oxazole-6-carboxylate

butyl (3S,6R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,7,7a-tetrahydroimidazo[1,2-b][1,2]oxazole-6-carboxylate (PubChem CID 101052917) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is butyl (3S,6R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,7,7a-tetrahydroimidazo[1,2-b][1,2]oxazole-6-carboxylate.

Molecular Properties

Compound Namebutyl (3S,6R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,7,7a-tetrahydroimidazo[1,2-b][1,2]oxazole-6-carboxylate
PubChem CID101052917
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Namebutyl (3S,6R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,7,7a-tetrahydroimidazo[1,2-b][1,2]oxazole-6-carboxylate
SMILESCCCCOC(=O)[C@@]1(C)C[C@H]2N(Cc3ccccc3)C[C@H](c3ccccc3)N2O1
InChIInChI=1S/C24H30N2O3/c1-3-4-15-28-23(27)24(2)16-22-25(17-19-11-7-5-8-12-19)18-21(26(22)29-24)20-13-9-6-10-14-20/h5-14,21-22H,3-4,15-18H2,1-2H3/t21-,22+,24-/m1/s1
InChIKeyOXCCLFDFMHYFFE-AOHZBQACSA-N
XLogP4.31
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (3S,6R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,7,7a-tetrahydroimidazo[1,2-b][1,2]oxazole-6-carboxylate
CID 101052918
butyl (2R,4S)-1-benzyl-4-fluoropyrrolidine-2-carboxylate
CID 71204712
2-[(2R,3R,4R)-1-benzyl-3,4-dibutoxypyrrolidin-2-yl]acetic acid
CID 90059635
benzyl (2R,4R)-4-phenyl-2-tributylstannyl-1,3-oxazolidine-3-carboxylate
CID 11330588
butyl 3-phenylpiperazine-1-carboxylate
CID 82246377
butyl 4-amino-3-phenylpiperidine-1-carboxylate
CID 155601155
heptyl 4-amino-1-benzylpiperidine-4-carboxylate
CID 3044646
methyl (3R,5R,7R,7aS)-1-benzyl-7-cyano-7-methyl-3-phenyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5-carboxylate
CID 50915435
(1R,2S,5S,8S)-3-benzyl-10-methyl-5-phenyl-7-oxa-3,6,10-triazatricyclo[6.3.0.02,6]undecane-9,11-dione
CID 101052904
butyl 2-(3-phenylpyrrolidin-1-yl)acetate
CID 51128738
dipropyl (2S)-2-phenylcyclopropane-1,1-dicarboxylate
CID 169410245
ethyl 3-benzyl-2-oxo-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 135069210

Frequently Asked Questions

What is the IUPAC name of butyl (3S,6R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,7,7a-tetrahydroimidazo[1,2-b][1,2]oxazole-6-carboxylate?
The IUPAC name of butyl (3S,6R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,7,7a-tetrahydroimidazo[1,2-b][1,2]oxazole-6-carboxylate (CID 101052917) is butyl (3S,6R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,7,7a-tetrahydroimidazo[1,2-b][1,2]oxazole-6-carboxylate.
What is the SMILES notation for butyl (3S,6R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,7,7a-tetrahydroimidazo[1,2-b][1,2]oxazole-6-carboxylate?
The canonical SMILES for butyl (3S,6R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,7,7a-tetrahydroimidazo[1,2-b][1,2]oxazole-6-carboxylate is CCCCOC(=O)[C@@]1(C)C[C@H]2N(Cc3ccccc3)C[C@H](c3ccccc3)N2O1.
What is the InChIKey of butyl (3S,6R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,7,7a-tetrahydroimidazo[1,2-b][1,2]oxazole-6-carboxylate?
The InChIKey is OXCCLFDFMHYFFE-AOHZBQACSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-3-4-15-28-23(27)24(2)16-22-25(17-19-11-7-5-8-12-19)18-21(26(22)29-24)20-13-9-6-10-14-20/h5-14,21-22H,3-4,15-18H2,1-2H3/t21-,22+,24-/m1/s1.
What are the key properties of butyl (3S,6R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,7,7a-tetrahydroimidazo[1,2-b][1,2]oxazole-6-carboxylate?
butyl (3S,6R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,7,7a-tetrahydroimidazo[1,2-b][1,2]oxazole-6-carboxylate has a molecular weight of 394.52 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3S,6R,7aS)-1-benzyl-6-methyl-3-phenyl-2,3,7,7a-tetrahydroimidazo[1,2-b][1,2]oxazole-6-carboxylate is sourced from PubChem (CID 101052917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).