tert-butyl (2R,5R,6R)-2-benzyl-6-methoxy-5-methyl-4-oxo-6-[(2S)-pyrrolidin-2-yl]hexanoate

C23H35NO4 — CID 157260915

IUPACtert-butyl (2R,5R,6R)-2-benzyl-6-methoxy-5-methyl-4-oxo-6-[(2S)-pyrrolidin-2-yl]hexanoate
SMILESCO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H35NO4/c1-16(21(27-5)19-12-9-13-24-19)20(25)15-18(22(26)28-23(2,3)4)14-17-10-7-6-8-11-17/h6-8,10-11,16,18-19,21,24H,9,12-15H2,1-5H3/t16-,18+,19-,21+/m0/s1
InChIKeyJLVVKZCLMHFKHI-GZMOKQHVSA-N
MW389.54 g/mol
LogP3.55
Rot. Bonds9

About tert-butyl (2R,5R,6R)-2-benzyl-6-methoxy-5-methyl-4-oxo-6-[(2S)-pyrrolidin-2-yl]hexanoate

tert-butyl (2R,5R,6R)-2-benzyl-6-methoxy-5-methyl-4-oxo-6-[(2S)-pyrrolidin-2-yl]hexanoate (PubChem CID 157260915) has the molecular formula C23H35NO4 and a molecular weight of 389.54 g/mol. Its IUPAC name is tert-butyl (2R,5R,6R)-2-benzyl-6-methoxy-5-methyl-4-oxo-6-[(2S)-pyrrolidin-2-yl]hexanoate.

Molecular Properties

Compound Nametert-butyl (2R,5R,6R)-2-benzyl-6-methoxy-5-methyl-4-oxo-6-[(2S)-pyrrolidin-2-yl]hexanoate
PubChem CID157260915
Molecular FormulaC23H35NO4
Molecular Weight389.54 g/mol
Exact Mass389.26
IUPAC Nametert-butyl (2R,5R,6R)-2-benzyl-6-methoxy-5-methyl-4-oxo-6-[(2S)-pyrrolidin-2-yl]hexanoate
SMILESCO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H35NO4/c1-16(21(27-5)19-12-9-13-24-19)20(25)15-18(22(26)28-23(2,3)4)14-17-10-7-6-8-11-17/h6-8,10-11,16,18-19,21,24H,9,12-15H2,1-5H3/t16-,18+,19-,21+/m0/s1
InChIKeyJLVVKZCLMHFKHI-GZMOKQHVSA-N
XLogP3.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R,6R)-2-benzyl-6-methoxy-5-methyl-4-oxo-6-[(2S)-pyrrolidin-2-yl]hexanoate?
The IUPAC name of tert-butyl (2R,5R,6R)-2-benzyl-6-methoxy-5-methyl-4-oxo-6-[(2S)-pyrrolidin-2-yl]hexanoate (CID 157260915) is tert-butyl (2R,5R,6R)-2-benzyl-6-methoxy-5-methyl-4-oxo-6-[(2S)-pyrrolidin-2-yl]hexanoate.
What is the SMILES notation for tert-butyl (2R,5R,6R)-2-benzyl-6-methoxy-5-methyl-4-oxo-6-[(2S)-pyrrolidin-2-yl]hexanoate?
The canonical SMILES for tert-butyl (2R,5R,6R)-2-benzyl-6-methoxy-5-methyl-4-oxo-6-[(2S)-pyrrolidin-2-yl]hexanoate is CO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5R,6R)-2-benzyl-6-methoxy-5-methyl-4-oxo-6-[(2S)-pyrrolidin-2-yl]hexanoate?
The InChIKey is JLVVKZCLMHFKHI-GZMOKQHVSA-N. The full InChI is InChI=1S/C23H35NO4/c1-16(21(27-5)19-12-9-13-24-19)20(25)15-18(22(26)28-23(2,3)4)14-17-10-7-6-8-11-17/h6-8,10-11,16,18-19,21,24H,9,12-15H2,1-5H3/t16-,18+,19-,21+/m0/s1.
What are the key properties of tert-butyl (2R,5R,6R)-2-benzyl-6-methoxy-5-methyl-4-oxo-6-[(2S)-pyrrolidin-2-yl]hexanoate?
tert-butyl (2R,5R,6R)-2-benzyl-6-methoxy-5-methyl-4-oxo-6-[(2S)-pyrrolidin-2-yl]hexanoate has a molecular weight of 389.54 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R,6R)-2-benzyl-6-methoxy-5-methyl-4-oxo-6-[(2S)-pyrrolidin-2-yl]hexanoate is sourced from PubChem (CID 157260915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).