tert-butyl (2S)-2-[5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate

C18H31N3O4 — CID 53468154

IUPACtert-butyl (2S)-2-[5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)[C@@H](CO)NCc1cnc([C@@H]2CCCN2C(=O)OC(C)(C)C)o1
InChIInChI=1S/C18H31N3O4/c1-12(2)14(11-22)19-9-13-10-20-16(24-13)15-7-6-8-21(15)17(23)25-18(3,4)5/h10,12,14-15,19,22H,6-9,11H2,1-5H3/t14-,15+/m1/s1
InChIKeyVNJKBWHMHIJLAZ-CABCVRRESA-N
MW353.46 g/mol
LogP2.85
Rot. Bonds6

About tert-butyl (2S)-2-[5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 53468154) has the molecular formula C18H31N3O4 and a molecular weight of 353.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID53468154
Molecular FormulaC18H31N3O4
Molecular Weight353.46 g/mol
Exact Mass353.23
IUPAC Nametert-butyl (2S)-2-[5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)[C@@H](CO)NCc1cnc([C@@H]2CCCN2C(=O)OC(C)(C)C)o1
InChIInChI=1S/C18H31N3O4/c1-12(2)14(11-22)19-9-13-10-20-16(24-13)15-7-6-8-21(15)17(23)25-18(3,4)5/h10,12,14-15,19,22H,6-9,11H2,1-5H3/t14-,15+/m1/s1
InChIKeyVNJKBWHMHIJLAZ-CABCVRRESA-N
XLogP2.85
TPSA87.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S)-2-[5-(bromomethyl)-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate
CID 53468363
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CID 115053100
tert-butyl 2-[6-(2-methylpropylamino)-3-pyridinyl]pyrrolidine-1-carboxylate
CID 102540161
tert-butyl 2-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 104891938
tert-butyl 5-bromo-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate
CID 58310114
tert-butyl 2-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate
CID 4554054
tert-butyl (2S)-2-(5-amino-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate
CID 97057062
5-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxylic acid
CID 10851449
methyl 5-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxylate
CID 10542976
tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate
CID 59345142
benzyl (2S)-2-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 129126731
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate (CID 53468154) is tert-butyl (2S)-2-[5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate is CC(C)[C@@H](CO)NCc1cnc([C@@H]2CCCN2C(=O)OC(C)(C)C)o1.
What is the InChIKey of tert-butyl (2S)-2-[5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is VNJKBWHMHIJLAZ-CABCVRRESA-N. The full InChI is InChI=1S/C18H31N3O4/c1-12(2)14(11-22)19-9-13-10-20-16(24-13)15-7-6-8-21(15)17(23)25-18(3,4)5/h10,12,14-15,19,22H,6-9,11H2,1-5H3/t14-,15+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 353.46 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 53468154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).