tert-butyl N-[5-[[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]carbamate

C23H39N3O5 — CID 142573039

IUPACtert-butyl N-[5-[[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]carbamate
SMILESCC(C)C(C(=O)N1CCCC1C)c1cc(OCCCCCNC(=O)OC(C)(C)C)no1
InChIInChI=1S/C23H39N3O5/c1-16(2)20(21(27)26-13-10-11-17(26)3)18-15-19(25-31-18)29-14-9-7-8-12-24-22(28)30-23(4,5)6/h15-17,20H,7-14H2,1-6H3,(H,24,28)
InChIKeyUQDHBRKRMRTEQJ-UHFFFAOYSA-N
MW437.58 g/mol
LogP4.50
Rot. Bonds10

About tert-butyl N-[5-[[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]carbamate

tert-butyl N-[5-[[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]carbamate (PubChem CID 142573039) has the molecular formula C23H39N3O5 and a molecular weight of 437.58 g/mol. Its IUPAC name is tert-butyl N-[5-[[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]carbamate
PubChem CID142573039
Molecular FormulaC23H39N3O5
Molecular Weight437.58 g/mol
Exact Mass437.29
IUPAC Nametert-butyl N-[5-[[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]carbamate
SMILESCC(C)C(C(=O)N1CCCC1C)c1cc(OCCCCCNC(=O)OC(C)(C)C)no1
InChIInChI=1S/C23H39N3O5/c1-16(2)20(21(27)26-13-10-11-17(26)3)18-15-19(25-31-18)29-14-9-7-8-12-24-22(28)30-23(4,5)6/h15-17,20H,7-14H2,1-6H3,(H,24,28)
InChIKeyUQDHBRKRMRTEQJ-UHFFFAOYSA-N
XLogP4.50
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[8-[[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]octyl]carbamate
CID 170976050
tert-butyl N-[4-(2-methylpyrrolidin-1-yl)-4-oxobutyl]carbamate
CID 67102250
2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;N-[(4-ethynylphenyl)methyl]ethenamine;2-methylpropane-2-thiol;N-[(2-methylpropan-2-yl)oxy]hydroxylamine;propane
CID 169116733
tert-butyl 3-[[5-(1-methoxy-3-methyl-1-oxobutan-2-yl)-1,2-oxazol-3-yl]oxymethyl]azetidine-1-carboxylate
CID 169000411
tert-butyl 4-[[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidine-1-carboxylate
CID 166535802
tert-butyl 4-[[5-[3-methyl-1-[(2S)-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxymethyl]piperidine-1-carboxylate
CID 167303046
tert-butyl N-[2-[[(2R)-2-methylpiperidine-1-carbonyl]amino]ethyl]carbamate
CID 95321341
tert-butyl N-[2-[(5-phenyl-1,2-oxazol-3-yl)oxy]ethyl]carbamate
CID 15434960
tert-butyl N-[6-(cyclohexylamino)hexyl]carbamate
CID 10590220
(2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylcarbamoyl]piperidine-1-carboxylic acid
CID 148549312
tert-butyl N-[4-(cyclobutylamino)butyl]carbamate
CID 130986034
N-[(4-cyanophenyl)methyl]-1-[2-[3-(2,2-diethoxyethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 169116809

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]carbamate (CID 142573039) is tert-butyl N-[5-[[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]carbamate is CC(C)C(C(=O)N1CCCC1C)c1cc(OCCCCCNC(=O)OC(C)(C)C)no1.
What is the InChIKey of tert-butyl N-[5-[[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]carbamate?
The InChIKey is UQDHBRKRMRTEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3O5/c1-16(2)20(21(27)26-13-10-11-17(26)3)18-15-19(25-31-18)29-14-9-7-8-12-24-22(28)30-23(4,5)6/h15-17,20H,7-14H2,1-6H3,(H,24,28).
What are the key properties of tert-butyl N-[5-[[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]carbamate?
tert-butyl N-[5-[[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]carbamate has a molecular weight of 437.58 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]pentyl]carbamate is sourced from PubChem (CID 142573039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).