tert-butyl 4-[5-(azetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-3-methylbenzoate

C21H25N3O4 — CID 154994362

IUPACtert-butyl 4-[5-(azetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-3-methylbenzoate
SMILESCc1cc(C(=O)OC(C)(C)C)ccc1N1COc2cc(C(=O)N3CCC3)[nH]c21
InChIInChI=1S/C21H25N3O4/c1-13-10-14(20(26)28-21(2,3)4)6-7-16(13)24-12-27-17-11-15(22-18(17)24)19(25)23-8-5-9-23/h6-7,10-11,22H,5,8-9,12H2,1-4H3
InChIKeyHEDMBYJJCKNONH-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.61
Rot. Bonds3

About tert-butyl 4-[5-(azetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-3-methylbenzoate

tert-butyl 4-[5-(azetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-3-methylbenzoate (PubChem CID 154994362) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is tert-butyl 4-[5-(azetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-3-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 4-[5-(azetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-3-methylbenzoate
PubChem CID154994362
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Nametert-butyl 4-[5-(azetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-3-methylbenzoate
SMILESCc1cc(C(=O)OC(C)(C)C)ccc1N1COc2cc(C(=O)N3CCC3)[nH]c21
InChIInChI=1S/C21H25N3O4/c1-13-10-14(20(26)28-21(2,3)4)6-7-16(13)24-12-27-17-11-15(22-18(17)24)19(25)23-8-5-9-23/h6-7,10-11,22H,5,8-9,12H2,1-4H3
InChIKeyHEDMBYJJCKNONH-UHFFFAOYSA-N
XLogP3.61
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(azetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-3-methylbenzoic acid
CID 154994272
N,3-dimethyl-4-[6-(piperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]benzamide
CID 166887026
[3-(azet-2-yl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-5-yl]-pyrrolidin-1-ylmethanone
CID 154995158
(3-methyl-4-pyrrolidin-1-ylphenyl)-pyrrolidin-1-ylmethanone
CID 168513476
tert-butyl 4-(4-methoxycarbonyl-2-methylphenyl)piperazine-1-carboxylate
CID 67048475
ditert-butyl 2-methylbenzene-1,4-dicarboxylate
CID 175662987
tert-butyl 3-amino-4-morpholin-4-ylbenzoate
CID 118548695
[3-(4-aminophenyl)-2H-1,3-benzoxazol-6-yl]-pyrrolidin-1-ylmethanone
CID 163881106
6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalene-2-carboxylic acid
CID 23021695
2-iodo-4-[6-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]benzoic acid
CID 154994306
[4-(1H-indol-5-yl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone
CID 154994314
4-(4-acetyl-1,4-diazepan-1-yl)-3-methylbenzoic acid
CID 62122513

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(azetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-3-methylbenzoate?
The IUPAC name of tert-butyl 4-[5-(azetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-3-methylbenzoate (CID 154994362) is tert-butyl 4-[5-(azetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-3-methylbenzoate.
What is the SMILES notation for tert-butyl 4-[5-(azetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-3-methylbenzoate?
The canonical SMILES for tert-butyl 4-[5-(azetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-3-methylbenzoate is Cc1cc(C(=O)OC(C)(C)C)ccc1N1COc2cc(C(=O)N3CCC3)[nH]c21.
What is the InChIKey of tert-butyl 4-[5-(azetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-3-methylbenzoate?
The InChIKey is HEDMBYJJCKNONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-13-10-14(20(26)28-21(2,3)4)6-7-16(13)24-12-27-17-11-15(22-18(17)24)19(25)23-8-5-9-23/h6-7,10-11,22H,5,8-9,12H2,1-4H3.
What are the key properties of tert-butyl 4-[5-(azetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-3-methylbenzoate?
tert-butyl 4-[5-(azetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-3-methylbenzoate has a molecular weight of 383.45 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(azetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-3-methylbenzoate is sourced from PubChem (CID 154994362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).