tert-butyl N-(2-methyl-7-phenylmethoxy-1,3-benzoxazol-5-yl)carbamate;ethane

C22H28N2O4 — CID 154664763

IUPACtert-butyl N-(2-methyl-7-phenylmethoxy-1,3-benzoxazol-5-yl)carbamate;ethane
SMILESCC.Cc1nc2cc(NC(=O)OC(C)(C)C)cc(OCc3ccccc3)c2o1
InChIInChI=1S/C20H22N2O4.C2H6/c1-13-21-16-10-15(22-19(23)26-20(2,3)4)11-17(18(16)25-13)24-12-14-8-6-5-7-9-14;1-2/h5-11H,12H2,1-4H3,(H,22,23);1-2H3
InChIKeyWHIPJCVKMOOPKA-UHFFFAOYSA-N
MW384.48 g/mol
LogP6.09
Rot. Bonds4

About tert-butyl N-(2-methyl-7-phenylmethoxy-1,3-benzoxazol-5-yl)carbamate;ethane

tert-butyl N-(2-methyl-7-phenylmethoxy-1,3-benzoxazol-5-yl)carbamate;ethane (PubChem CID 154664763) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is tert-butyl N-(2-methyl-7-phenylmethoxy-1,3-benzoxazol-5-yl)carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-(2-methyl-7-phenylmethoxy-1,3-benzoxazol-5-yl)carbamate;ethane
PubChem CID154664763
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Nametert-butyl N-(2-methyl-7-phenylmethoxy-1,3-benzoxazol-5-yl)carbamate;ethane
SMILESCC.Cc1nc2cc(NC(=O)OC(C)(C)C)cc(OCc3ccccc3)c2o1
InChIInChI=1S/C20H22N2O4.C2H6/c1-13-21-16-10-15(22-19(23)26-20(2,3)4)11-17(18(16)25-13)24-12-14-8-6-5-7-9-14;1-2/h5-11H,12H2,1-4H3,(H,22,23);1-2H3
InChIKeyWHIPJCVKMOOPKA-UHFFFAOYSA-N
XLogP6.09
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-(6-methyl-5-phenylmethoxy-3-pyridinyl)carbamate
CID 166524697
tert-butyl N-(2-methyl-1,3-benzoxazol-5-yl)carbamate
CID 65142575
ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypyridine-3-carboxylate
CID 71144248
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoic acid
CID 54328163
butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxyquinoline-3-carboxylate
CID 10765971
methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypyridine-2-carboxylate
CID 178148128
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
benzyl (4S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyphenyl]-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 66574427
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybenzoate
CID 54325649
tert-butyl N-(2-hydroxy-4-phenylmethoxyphenyl)carbamate
CID 58020516
N-(2-methyl-1,3-benzoxazol-5-yl)-4-phenylmethoxybenzamide
CID 35591328
tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,3-benzoxazol-5-yl]methoxy]phenyl]acetate
CID 138491236

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-methyl-7-phenylmethoxy-1,3-benzoxazol-5-yl)carbamate;ethane?
The IUPAC name of tert-butyl N-(2-methyl-7-phenylmethoxy-1,3-benzoxazol-5-yl)carbamate;ethane (CID 154664763) is tert-butyl N-(2-methyl-7-phenylmethoxy-1,3-benzoxazol-5-yl)carbamate;ethane.
What is the SMILES notation for tert-butyl N-(2-methyl-7-phenylmethoxy-1,3-benzoxazol-5-yl)carbamate;ethane?
The canonical SMILES for tert-butyl N-(2-methyl-7-phenylmethoxy-1,3-benzoxazol-5-yl)carbamate;ethane is CC.Cc1nc2cc(NC(=O)OC(C)(C)C)cc(OCc3ccccc3)c2o1.
What is the InChIKey of tert-butyl N-(2-methyl-7-phenylmethoxy-1,3-benzoxazol-5-yl)carbamate;ethane?
The InChIKey is WHIPJCVKMOOPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4.C2H6/c1-13-21-16-10-15(22-19(23)26-20(2,3)4)11-17(18(16)25-13)24-12-14-8-6-5-7-9-14;1-2/h5-11H,12H2,1-4H3,(H,22,23);1-2H3.
What are the key properties of tert-butyl N-(2-methyl-7-phenylmethoxy-1,3-benzoxazol-5-yl)carbamate;ethane?
tert-butyl N-(2-methyl-7-phenylmethoxy-1,3-benzoxazol-5-yl)carbamate;ethane has a molecular weight of 384.48 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-methyl-7-phenylmethoxy-1,3-benzoxazol-5-yl)carbamate;ethane is sourced from PubChem (CID 154664763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).