tert-butyl (2S)-2-acetyl-3-butyl-4-hydroxypyrrolidine-1-carboxylate

C15H27NO4 — CID 158214018

IUPACtert-butyl (2S)-2-acetyl-3-butyl-4-hydroxypyrrolidine-1-carboxylate
SMILESCCCCC1C(O)CN(C(=O)OC(C)(C)C)[C@@H]1C(C)=O
InChIInChI=1S/C15H27NO4/c1-6-7-8-11-12(18)9-16(13(11)10(2)17)14(19)20-15(3,4)5/h11-13,18H,6-9H2,1-5H3/t11?,12?,13-/m1/s1
InChIKeyKKKUHVWZRBYGJU-WXRRBKDZSA-N
MW285.38 g/mol
LogP2.36
Rot. Bonds4

About tert-butyl (2S)-2-acetyl-3-butyl-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (2S)-2-acetyl-3-butyl-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 158214018) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is tert-butyl (2S)-2-acetyl-3-butyl-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-acetyl-3-butyl-4-hydroxypyrrolidine-1-carboxylate
PubChem CID158214018
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Nametert-butyl (2S)-2-acetyl-3-butyl-4-hydroxypyrrolidine-1-carboxylate
SMILESCCCCC1C(O)CN(C(=O)OC(C)(C)C)[C@@H]1C(C)=O
InChIInChI=1S/C15H27NO4/c1-6-7-8-11-12(18)9-16(13(11)10(2)17)14(19)20-15(3,4)5/h11-13,18H,6-9H2,1-5H3/t11?,12?,13-/m1/s1
InChIKeyKKKUHVWZRBYGJU-WXRRBKDZSA-N
XLogP2.36
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ditert-butyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 11370479
tert-butyl (2R,4S)-2-butyl-4-hydroxypyrrolidine-1-carboxylate
CID 99994221
tert-butyl (2S)-2-acetylaziridine-1-carboxylate
CID 125477207
tert-butyl (2R)-6-hydroxy-2-methyl-5-propylazepane-1-carboxylate
CID 170031405
tert-butyl (2S,3R)-3-hydroxy-2-methylazetidine-1-carboxylate
CID 99770590
tert-butyl 3-butyl-4-hydroxypiperidine-1-carboxylate
CID 114452023
tert-butyl 4-acetyl-3-butylpiperazine-1-carboxylate
CID 171557754
CID 159075373
CID 159075373
tert-butyl (4R)-2-acetyl-4-methylpyrrolidine-1-carboxylate
CID 134421285
tert-butyl (2S,4S)-2-acetyl-4-ethylpyrrolidine-1-carboxylate
CID 90244791
tert-butyl 4-hydroxy-2-propylpyrrolidine-1-carboxylate
CID 102568585
tert-butyl 2-hexan-2-yl-3-hydroxypyrrolidine-1-carboxylate
CID 167310683

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-acetyl-3-butyl-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-acetyl-3-butyl-4-hydroxypyrrolidine-1-carboxylate (CID 158214018) is tert-butyl (2S)-2-acetyl-3-butyl-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-acetyl-3-butyl-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-acetyl-3-butyl-4-hydroxypyrrolidine-1-carboxylate is CCCCC1C(O)CN(C(=O)OC(C)(C)C)[C@@H]1C(C)=O.
What is the InChIKey of tert-butyl (2S)-2-acetyl-3-butyl-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is KKKUHVWZRBYGJU-WXRRBKDZSA-N. The full InChI is InChI=1S/C15H27NO4/c1-6-7-8-11-12(18)9-16(13(11)10(2)17)14(19)20-15(3,4)5/h11-13,18H,6-9H2,1-5H3/t11?,12?,13-/m1/s1.
What are the key properties of tert-butyl (2S)-2-acetyl-3-butyl-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2S)-2-acetyl-3-butyl-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 285.38 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-acetyl-3-butyl-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 158214018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).