(2R,3R)-2-hydroxy-1-[(2S)-2-(2-methoxyethoxymethoxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one

C15H27NO5 — CID 134930936

IUPAC(2R,3R)-2-hydroxy-1-[(2S)-2-(2-methoxyethoxymethoxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one
SMILESC=C[C@@H](C)[C@@H](O)C(=O)N1CCC[C@H]1COCOCCOC
InChIInChI=1S/C15H27NO5/c1-4-12(2)14(17)15(18)16-7-5-6-13(16)10-21-11-20-9-8-19-3/h4,12-14,17H,1,5-11H2,2-3H3/t12-,13+,14-/m1/s1
InChIKeyUHYHGHGKDHIQLM-HZSPNIEDSA-N
MW301.38 g/mol
LogP0.80
Rot. Bonds10

About (2R,3R)-2-hydroxy-1-[(2S)-2-(2-methoxyethoxymethoxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one

(2R,3R)-2-hydroxy-1-[(2S)-2-(2-methoxyethoxymethoxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one (PubChem CID 134930936) has the molecular formula C15H27NO5 and a molecular weight of 301.38 g/mol. Its IUPAC name is (2R,3R)-2-hydroxy-1-[(2S)-2-(2-methoxyethoxymethoxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one.

Molecular Properties

Compound Name(2R,3R)-2-hydroxy-1-[(2S)-2-(2-methoxyethoxymethoxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one
PubChem CID134930936
Molecular FormulaC15H27NO5
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Name(2R,3R)-2-hydroxy-1-[(2S)-2-(2-methoxyethoxymethoxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one
SMILESC=C[C@@H](C)[C@@H](O)C(=O)N1CCC[C@H]1COCOCCOC
InChIInChI=1S/C15H27NO5/c1-4-12(2)14(17)15(18)16-7-5-6-13(16)10-21-11-20-9-8-19-3/h4,12-14,17H,1,5-11H2,2-3H3/t12-,13+,14-/m1/s1
InChIKeyUHYHGHGKDHIQLM-HZSPNIEDSA-N
XLogP0.80
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-3-ethyl-2-hydroxypent-4-en-1-one
CID 13637703
(2S,3S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-3-ethyl-2-hydroxypent-4-en-1-one
CID 13637704
(2R,3R)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one
CID 134930934
(2R,3S)-2-hydroxy-1-[(2S)-2-(2-methoxyethoxymethoxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one
CID 134930935
(2R,3S)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one
CID 134931808
(2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxypent-4-en-1-one
CID 102317392
(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxypent-4-en-1-one
CID 102317393

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-hydroxy-1-[(2S)-2-(2-methoxyethoxymethoxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one?
The IUPAC name of (2R,3R)-2-hydroxy-1-[(2S)-2-(2-methoxyethoxymethoxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one (CID 134930936) is (2R,3R)-2-hydroxy-1-[(2S)-2-(2-methoxyethoxymethoxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one.
What is the SMILES notation for (2R,3R)-2-hydroxy-1-[(2S)-2-(2-methoxyethoxymethoxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one?
The canonical SMILES for (2R,3R)-2-hydroxy-1-[(2S)-2-(2-methoxyethoxymethoxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one is C=C[C@@H](C)[C@@H](O)C(=O)N1CCC[C@H]1COCOCCOC.
What is the InChIKey of (2R,3R)-2-hydroxy-1-[(2S)-2-(2-methoxyethoxymethoxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one?
The InChIKey is UHYHGHGKDHIQLM-HZSPNIEDSA-N. The full InChI is InChI=1S/C15H27NO5/c1-4-12(2)14(17)15(18)16-7-5-6-13(16)10-21-11-20-9-8-19-3/h4,12-14,17H,1,5-11H2,2-3H3/t12-,13+,14-/m1/s1.
What are the key properties of (2R,3R)-2-hydroxy-1-[(2S)-2-(2-methoxyethoxymethoxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one?
(2R,3R)-2-hydroxy-1-[(2S)-2-(2-methoxyethoxymethoxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one has a molecular weight of 301.38 g/mol, XLogP of 0.80, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-hydroxy-1-[(2S)-2-(2-methoxyethoxymethoxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one is sourced from PubChem (CID 134930936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).