tert-butyl 3-[(3aS,9bS)-5-acetyl-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-9bH-[1,3]oxazolo[4,5-c]quinolin-3a-yl]propanoate

C28H32N2O7 — CID 23920285

IUPACtert-butyl 3-[(3aS,9bS)-5-acetyl-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-9bH-[1,3]oxazolo[4,5-c]quinolin-3a-yl]propanoate
SMILESCC(=O)N1C(=O)[C@@]2(CCC(=O)OC(C)(C)C)N=C(c3ccc(OCCCO)cc3)O[C@H]2c2ccccc21
InChIInChI=1S/C28H32N2O7/c1-18(32)30-22-9-6-5-8-21(22)24-28(26(30)34,15-14-23(33)37-27(2,3)4)29-25(36-24)19-10-12-20(13-11-19)35-17-7-16-31/h5-6,8-13,24,31H,7,14-17H2,1-4H3/t24-,28-/m0/s1
InChIKeyIYKXSGJIMNCRKS-CUBQBAPOSA-N
MW508.57 g/mol
LogP3.72
Rot. Bonds8

About tert-butyl 3-[(3aS,9bS)-5-acetyl-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-9bH-[1,3]oxazolo[4,5-c]quinolin-3a-yl]propanoate

tert-butyl 3-[(3aS,9bS)-5-acetyl-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-9bH-[1,3]oxazolo[4,5-c]quinolin-3a-yl]propanoate (PubChem CID 23920285) has the molecular formula C28H32N2O7 and a molecular weight of 508.57 g/mol. Its IUPAC name is tert-butyl 3-[(3aS,9bS)-5-acetyl-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-9bH-[1,3]oxazolo[4,5-c]quinolin-3a-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(3aS,9bS)-5-acetyl-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-9bH-[1,3]oxazolo[4,5-c]quinolin-3a-yl]propanoate
PubChem CID23920285
Molecular FormulaC28H32N2O7
Molecular Weight508.57 g/mol
Exact Mass508.22
IUPAC Nametert-butyl 3-[(3aS,9bS)-5-acetyl-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-9bH-[1,3]oxazolo[4,5-c]quinolin-3a-yl]propanoate
SMILESCC(=O)N1C(=O)[C@@]2(CCC(=O)OC(C)(C)C)N=C(c3ccc(OCCCO)cc3)O[C@H]2c2ccccc21
InChIInChI=1S/C28H32N2O7/c1-18(32)30-22-9-6-5-8-21(22)24-28(26(30)34,15-14-23(33)37-27(2,3)4)29-25(36-24)19-10-12-20(13-11-19)35-17-7-16-31/h5-6,8-13,24,31H,7,14-17H2,1-4H3/t24-,28-/m0/s1
InChIKeyIYKXSGJIMNCRKS-CUBQBAPOSA-N
XLogP3.72
TPSA114.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[(3aR,9bR)-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-5-propyl-9bH-[1,3]oxazolo[4,5-c]quinolin-3a-yl]propanoate
CID 23835402
tert-butyl 3-[(3aS,10bS)-5-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]propanoate
CID 24868669
tert-butyl 3-[(3aR,10bR)-2-[4-(3-hydroxypropoxy)phenyl]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-6,10b-dihydro-[1,3]oxazolo[4,5-d][2]benzazepin-3a-yl]propanoate
CID 23835328
tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-(piperidine-1-carbonyl)-5H-1,3-oxazol-4-yl]propanoate
CID 23863215
(4S,5S)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-5H-1,3-oxazole-4-carboxylic acid
CID 23975574
tert-butyl 3-[(4S,5S)-5-(2-bromophenyl)-4-(dimethylaminocarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
CID 23975801
tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[(2-phenylethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate
CID 23777191
tert-butyl 3-[(4R,5R)-4-(butylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate
CID 23806624
tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-(3-phenylpropylcarbamoyl)-5H-1,3-oxazol-4-yl]propanoate
CID 23836038
tert-butyl 3-[(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-4-(2-methylpropylcarbamoyl)-5-(4-phenylphenyl)-5H-1,3-oxazol-4-yl]propanoate
CID 23777532
tert-butyl 3-[(4R,5R)-4-(9H-fluoren-9-ylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazol-4-yl]propanoate
CID 23778093
tert-butyl 3-[(4R,5R)-5-[2-(azidomethyl)phenyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-(pyrrolidine-1-carbonyl)-5H-1,3-oxazol-4-yl]propanoate
CID 23749265

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3aS,9bS)-5-acetyl-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-9bH-[1,3]oxazolo[4,5-c]quinolin-3a-yl]propanoate?
The IUPAC name of tert-butyl 3-[(3aS,9bS)-5-acetyl-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-9bH-[1,3]oxazolo[4,5-c]quinolin-3a-yl]propanoate (CID 23920285) is tert-butyl 3-[(3aS,9bS)-5-acetyl-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-9bH-[1,3]oxazolo[4,5-c]quinolin-3a-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[(3aS,9bS)-5-acetyl-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-9bH-[1,3]oxazolo[4,5-c]quinolin-3a-yl]propanoate?
The canonical SMILES for tert-butyl 3-[(3aS,9bS)-5-acetyl-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-9bH-[1,3]oxazolo[4,5-c]quinolin-3a-yl]propanoate is CC(=O)N1C(=O)[C@@]2(CCC(=O)OC(C)(C)C)N=C(c3ccc(OCCCO)cc3)O[C@H]2c2ccccc21.
What is the InChIKey of tert-butyl 3-[(3aS,9bS)-5-acetyl-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-9bH-[1,3]oxazolo[4,5-c]quinolin-3a-yl]propanoate?
The InChIKey is IYKXSGJIMNCRKS-CUBQBAPOSA-N. The full InChI is InChI=1S/C28H32N2O7/c1-18(32)30-22-9-6-5-8-21(22)24-28(26(30)34,15-14-23(33)37-27(2,3)4)29-25(36-24)19-10-12-20(13-11-19)35-17-7-16-31/h5-6,8-13,24,31H,7,14-17H2,1-4H3/t24-,28-/m0/s1.
What are the key properties of tert-butyl 3-[(3aS,9bS)-5-acetyl-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-9bH-[1,3]oxazolo[4,5-c]quinolin-3a-yl]propanoate?
tert-butyl 3-[(3aS,9bS)-5-acetyl-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-9bH-[1,3]oxazolo[4,5-c]quinolin-3a-yl]propanoate has a molecular weight of 508.57 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3aS,9bS)-5-acetyl-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-9bH-[1,3]oxazolo[4,5-c]quinolin-3a-yl]propanoate is sourced from PubChem (CID 23920285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).