(2S)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one

C10H17NO3 — CID 11052616

IUPAC(2S)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
SMILESC=CC[C@H](O)C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C10H17NO3/c1-2-4-9(13)10(14)11-6-3-5-8(11)7-12/h2,8-9,12-13H,1,3-7H2/t8-,9-/m0/s1
InChIKeyIQCRKZFFBKXKMB-IUCAKERBSA-N
MW199.25 g/mol
LogP-0.09
Rot. Bonds4

About (2S)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one

(2S)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one (PubChem CID 11052616) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is (2S)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one.

Molecular Properties

Compound Name(2S)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
PubChem CID11052616
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name(2S)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
SMILESC=CC[C@H](O)C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C10H17NO3/c1-2-4-9(13)10(14)11-6-3-5-8(11)7-12/h2,8-9,12-13H,1,3-7H2/t8-,9-/m0/s1
InChIKeyIQCRKZFFBKXKMB-IUCAKERBSA-N
XLogP-0.09
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 5-0.09
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
(5S)-5-(hydroxymethyl)-1-pent-4-enylpyrrolidin-2-one
CID 10797544
(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-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one
CID 134931808
2-ethenyl-2-hydroxy-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 134988052
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
1-[2-(Hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 14788288
(2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpent-4-en-1-one
CID 118867110
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one
CID 10703078
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 10870721

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one?
The IUPAC name of (2S)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one (CID 11052616) is (2S)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one.
What is the SMILES notation for (2S)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one?
The canonical SMILES for (2S)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one is C=CC[C@H](O)C(=O)N1CCC[C@H]1CO.
What is the InChIKey of (2S)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one?
The InChIKey is IQCRKZFFBKXKMB-IUCAKERBSA-N. The full InChI is InChI=1S/C10H17NO3/c1-2-4-9(13)10(14)11-6-3-5-8(11)7-12/h2,8-9,12-13H,1,3-7H2/t8-,9-/m0/s1.
What are the key properties of (2S)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one?
(2S)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one has a molecular weight of 199.25 g/mol, XLogP of -0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one is sourced from PubChem (CID 11052616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).