(3-methoxy-2-phenylmethoxyphenyl) 5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate

C25H28N2O7 — CID 174981198

IUPAC(3-methoxy-2-phenylmethoxyphenyl) 5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate
SMILESCOc1cccc(OC(=O)c2ncoc2[C@H](C)NC(=O)OC(C)(C)C)c1OCc1ccccc1
InChIInChI=1S/C25H28N2O7/c1-16(27-24(29)34-25(2,3)4)21-20(26-15-32-21)23(28)33-19-13-9-12-18(30-5)22(19)31-14-17-10-7-6-8-11-17/h6-13,15-16H,14H2,1-5H3,(H,27,29)/t16-/m0/s1
InChIKeyTZABXMSTNULQMR-INIZCTEOSA-N
MW468.51 g/mol
LogP5.07
Rot. Bonds8

About (3-methoxy-2-phenylmethoxyphenyl) 5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate

(3-methoxy-2-phenylmethoxyphenyl) 5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate (PubChem CID 174981198) has the molecular formula C25H28N2O7 and a molecular weight of 468.51 g/mol. Its IUPAC name is (3-methoxy-2-phenylmethoxyphenyl) 5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Name(3-methoxy-2-phenylmethoxyphenyl) 5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate
PubChem CID174981198
Molecular FormulaC25H28N2O7
Molecular Weight468.51 g/mol
Exact Mass468.19
IUPAC Name(3-methoxy-2-phenylmethoxyphenyl) 5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate
SMILESCOc1cccc(OC(=O)c2ncoc2[C@H](C)NC(=O)OC(C)(C)C)c1OCc1ccccc1
InChIInChI=1S/C25H28N2O7/c1-16(27-24(29)34-25(2,3)4)21-20(26-15-32-21)23(28)33-19-13-9-12-18(30-5)22(19)31-14-17-10-7-6-8-11-17/h6-13,15-16H,14H2,1-5H3,(H,27,29)/t16-/m0/s1
InChIKeyTZABXMSTNULQMR-INIZCTEOSA-N
XLogP5.07
TPSA109.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-(difluoromethoxy)-2-phenylmethoxyphenyl] 5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate
CID 174981142
ethyl 5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate
CID 4712684
ethyl 5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate
CID 52911130
tert-butyl N-[(1S)-1-(4-phenyl-1,3-oxazol-5-yl)ethyl]carbamate
CID 10661007
tert-butyl N-[1-(2-methoxyphenyl)ethyl]carbamate
CID 53432543
tert-butyl N-[1-(2,4-difluoro-6-phenylmethoxyphenyl)ethyl]carbamate
CID 118337834
tert-butyl N-[1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)piperidin-4-yl]carbamate
CID 55736788
methyl 5-[(3S)-4-(4-benzhydrylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1,3-oxazole-4-carboxylate
CID 67641638
tert-butyl N-[(1R)-2-hydroxy-1-(4-methoxy-3-phenylmethoxyphenyl)ethyl]carbamate
CID 11428749
tert-butyl N-[(1S,2S)-2-(hydroxymethyl)-3-methyl-1-(2-phenylmethoxyphenyl)butyl]carbamate
CID 132595949
tert-butyl N-[(1R)-1-(8-methyl-4-phenylmethoxy-[1]benzofuro[3,2-b]pyridin-6-yl)ethyl]carbamate
CID 177366694
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;3-phenyl-1,2,4-oxadiazole
CID 142912870

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-2-phenylmethoxyphenyl) 5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of (3-methoxy-2-phenylmethoxyphenyl) 5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate (CID 174981198) is (3-methoxy-2-phenylmethoxyphenyl) 5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for (3-methoxy-2-phenylmethoxyphenyl) 5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for (3-methoxy-2-phenylmethoxyphenyl) 5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate is COc1cccc(OC(=O)c2ncoc2[C@H](C)NC(=O)OC(C)(C)C)c1OCc1ccccc1.
What is the InChIKey of (3-methoxy-2-phenylmethoxyphenyl) 5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate?
The InChIKey is TZABXMSTNULQMR-INIZCTEOSA-N. The full InChI is InChI=1S/C25H28N2O7/c1-16(27-24(29)34-25(2,3)4)21-20(26-15-32-21)23(28)33-19-13-9-12-18(30-5)22(19)31-14-17-10-7-6-8-11-17/h6-13,15-16H,14H2,1-5H3,(H,27,29)/t16-/m0/s1.
What are the key properties of (3-methoxy-2-phenylmethoxyphenyl) 5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate?
(3-methoxy-2-phenylmethoxyphenyl) 5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate has a molecular weight of 468.51 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-2-phenylmethoxyphenyl) 5-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 174981198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).