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

C11H19NO3 — CID 134931808

IUPAC(2R,3S)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one
SMILESC=C[C@H](C)[C@@H](O)C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C11H19NO3/c1-3-8(2)10(14)11(15)12-6-4-5-9(12)7-13/h3,8-10,13-14H,1,4-7H2,2H3/t8-,9-,10+/m0/s1
InChIKeyAEWGSBWCUOUROG-LPEHRKFASA-N
MW213.28 g/mol
LogP0.15
Rot. Bonds4

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

(2R,3S)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one (PubChem CID 134931808) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is (2R,3S)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one.

Molecular Properties

Compound Name(2R,3S)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one
PubChem CID134931808
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name(2R,3S)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one
SMILESC=C[C@H](C)[C@@H](O)C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C11H19NO3/c1-3-8(2)10(14)11(15)12-6-4-5-9(12)7-13/h3,8-10,13-14H,1,4-7H2,2H3/t8-,9-,10+/m0/s1
InChIKeyAEWGSBWCUOUROG-LPEHRKFASA-N
XLogP0.15
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(R)-1-((S)-2-(hydroxymethyl)pyrrolidin-1-yl)-2-methylpent-4-en-1-one
CID 12619540
(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpent-4-en-1-one
CID 12619541
(2R,3S)-2-hydroxy-3-methyl-1-pyrrolidin-1-ylpent-4-en-1-one
CID 131275084
(2R,3R)-2-hydroxy-3-methyl-1-pyrrolidin-1-ylpent-4-en-1-one
CID 131306687
(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,3R)-2-hydroxy-1-[(2S)-2-(2-methoxyethoxymethoxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one
CID 134930936
2-ethenyl-2-hydroxy-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 134988052
(2R)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 21593128
(2S)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 21593129
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 10679035
1-[2-(Hydroxymethyl)pyrrolidin-1-yl]-2-methylpent-4-en-1-one
CID 12619538

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one?
The IUPAC name of (2R,3S)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one (CID 134931808) is (2R,3S)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one.
What is the SMILES notation for (2R,3S)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one?
The canonical SMILES for (2R,3S)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one is C=C[C@H](C)[C@@H](O)C(=O)N1CCC[C@H]1CO.
What is the InChIKey of (2R,3S)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one?
The InChIKey is AEWGSBWCUOUROG-LPEHRKFASA-N. The full InChI is InChI=1S/C11H19NO3/c1-3-8(2)10(14)11(15)12-6-4-5-9(12)7-13/h3,8-10,13-14H,1,4-7H2,2H3/t8-,9-,10+/m0/s1.
What are the key properties of (2R,3S)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one?
(2R,3S)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one has a molecular weight of 213.28 g/mol, XLogP of 0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one is sourced from PubChem (CID 134931808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).