tert-butyl 2-[(5R)-3-benzyl-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2-oxo-1,3-oxazinan-4-yl]acetate

C27H35NO7 — CID 101033497

IUPACtert-butyl 2-[(5R)-3-benzyl-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2-oxo-1,3-oxazinan-4-yl]acetate
SMILESCOc1ccc(COCOC[C@@H]2COC(=O)N(Cc3ccccc3)C2CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H35NO7/c1-27(2,3)35-25(29)14-24-22(17-33-19-32-16-21-10-12-23(31-4)13-11-21)18-34-26(30)28(24)15-20-8-6-5-7-9-20/h5-13,22,24H,14-19H2,1-4H3/t22-,24?/m1/s1
InChIKeyQZVKHRXWFVDUKQ-LETIRJCYSA-N
MW485.58 g/mol
LogP4.55
Rot. Bonds11

About tert-butyl 2-[(5R)-3-benzyl-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2-oxo-1,3-oxazinan-4-yl]acetate

tert-butyl 2-[(5R)-3-benzyl-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2-oxo-1,3-oxazinan-4-yl]acetate (PubChem CID 101033497) has the molecular formula C27H35NO7 and a molecular weight of 485.58 g/mol. Its IUPAC name is tert-butyl 2-[(5R)-3-benzyl-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2-oxo-1,3-oxazinan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(5R)-3-benzyl-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2-oxo-1,3-oxazinan-4-yl]acetate
PubChem CID101033497
Molecular FormulaC27H35NO7
Molecular Weight485.58 g/mol
Exact Mass485.24
IUPAC Nametert-butyl 2-[(5R)-3-benzyl-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2-oxo-1,3-oxazinan-4-yl]acetate
SMILESCOc1ccc(COCOC[C@@H]2COC(=O)N(Cc3ccccc3)C2CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H35NO7/c1-27(2,3)35-25(29)14-24-22(17-33-19-32-16-21-10-12-23(31-4)13-11-21)18-34-26(30)28(24)15-20-8-6-5-7-9-20/h5-13,22,24H,14-19H2,1-4H3/t22-,24?/m1/s1
InChIKeyQZVKHRXWFVDUKQ-LETIRJCYSA-N
XLogP4.55
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(5R)-3-benzyl-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2-oxo-1,3-oxazinan-4-yl]acetate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 2-[(4S,5R)-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2-oxo-1,3-oxazinan-4-yl]acetate
CID 11361432
(4S)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 96663913
ethyl (2R)-1-[(4-methoxyphenyl)methyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-2-(phenylmethoxymethyl)azetidine-2-carboxylate
CID 102197100
tert-butyl 1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 10827429
tert-butyl 4-[[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]methyl]benzoate
CID 68742224
(4S,5R)-1-benzyl-5-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one
CID 134850809
(4S,5R)-1-benzyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 134850808
4-(1-hydroxyethyl)-3-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 146157496
(4R)-4-[(1R)-1-hydroxyethyl]-3-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 90423794
tert-butyl 2-[(4R)-2-benzyl-3-oxo-1,2-oxazolidin-4-yl]acetate
CID 147034000
tert-butyl (2S,3R)-1-benzyl-3-(phenylmethoxymethyl)azetidine-2-carboxylate
CID 140904864
[(1R,2R,3S,4S,5R,6S)-2,4-dibenzoyloxy-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-5-(phenylmethoxymethoxy)cyclohexyl] benzoate
CID 10101963

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5R)-3-benzyl-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2-oxo-1,3-oxazinan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(5R)-3-benzyl-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2-oxo-1,3-oxazinan-4-yl]acetate (CID 101033497) is tert-butyl 2-[(5R)-3-benzyl-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2-oxo-1,3-oxazinan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(5R)-3-benzyl-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2-oxo-1,3-oxazinan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(5R)-3-benzyl-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2-oxo-1,3-oxazinan-4-yl]acetate is COc1ccc(COCOC[C@@H]2COC(=O)N(Cc3ccccc3)C2CC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[(5R)-3-benzyl-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2-oxo-1,3-oxazinan-4-yl]acetate?
The InChIKey is QZVKHRXWFVDUKQ-LETIRJCYSA-N. The full InChI is InChI=1S/C27H35NO7/c1-27(2,3)35-25(29)14-24-22(17-33-19-32-16-21-10-12-23(31-4)13-11-21)18-34-26(30)28(24)15-20-8-6-5-7-9-20/h5-13,22,24H,14-19H2,1-4H3/t22-,24?/m1/s1.
What are the key properties of tert-butyl 2-[(5R)-3-benzyl-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2-oxo-1,3-oxazinan-4-yl]acetate?
tert-butyl 2-[(5R)-3-benzyl-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2-oxo-1,3-oxazinan-4-yl]acetate has a molecular weight of 485.58 g/mol, XLogP of 4.55, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5R)-3-benzyl-5-[(4-methoxyphenyl)methoxymethoxymethyl]-2-oxo-1,3-oxazinan-4-yl]acetate is sourced from PubChem (CID 101033497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).