tert-butyl (2S)-2-[4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]-5-methyl-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate

C19H29N3O7 — CID 10716550

IUPACtert-butyl (2S)-2-[4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]-5-methyl-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)[C@@H](NC(=O)c1nc([C@@H]2CCCN2C(=O)OC(C)(C)C)oc1C)[C@@H](C)O
InChIInChI=1S/C19H29N3O7/c1-10(23)13(17(25)27-6)20-15(24)14-11(2)28-16(21-14)12-8-7-9-22(12)18(26)29-19(3,4)5/h10,12-13,23H,7-9H2,1-6H3,(H,20,24)/t10-,12+,13+/m1/s1
InChIKeyZLYVJXQEBXYDQX-WXHSDQCUSA-N
MW411.46 g/mol
LogP1.71
Rot. Bonds5

About tert-butyl (2S)-2-[4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]-5-methyl-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]-5-methyl-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 10716550) has the molecular formula C19H29N3O7 and a molecular weight of 411.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]-5-methyl-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]-5-methyl-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID10716550
Molecular FormulaC19H29N3O7
Molecular Weight411.46 g/mol
Exact Mass411.20
IUPAC Nametert-butyl (2S)-2-[4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]-5-methyl-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)[C@@H](NC(=O)c1nc([C@@H]2CCCN2C(=O)OC(C)(C)C)oc1C)[C@@H](C)O
InChIInChI=1S/C19H29N3O7/c1-10(23)13(17(25)27-6)20-15(24)14-11(2)28-16(21-14)12-8-7-9-22(12)18(26)29-19(3,4)5/h10,12-13,23H,7-9H2,1-6H3,(H,20,24)/t10-,12+,13+/m1/s1
InChIKeyZLYVJXQEBXYDQX-WXHSDQCUSA-N
XLogP1.71
TPSA131.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]-5-methyl-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]-5-methyl-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate (CID 10716550) is tert-butyl (2S)-2-[4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]-5-methyl-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]-5-methyl-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]-5-methyl-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate is COC(=O)[C@@H](NC(=O)c1nc([C@@H]2CCCN2C(=O)OC(C)(C)C)oc1C)[C@@H](C)O.
What is the InChIKey of tert-butyl (2S)-2-[4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]-5-methyl-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is ZLYVJXQEBXYDQX-WXHSDQCUSA-N. The full InChI is InChI=1S/C19H29N3O7/c1-10(23)13(17(25)27-6)20-15(24)14-11(2)28-16(21-14)12-8-7-9-22(12)18(26)29-19(3,4)5/h10,12-13,23H,7-9H2,1-6H3,(H,20,24)/t10-,12+,13+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]-5-methyl-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]-5-methyl-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 411.46 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]-5-methyl-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10716550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).