(2S)-5-ethoxy-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-oxopentanoic acid

C12H19NO6 — CID 168661674

IUPAC(2S)-5-ethoxy-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-oxopentanoic acid
SMILESCCOC(=O)CC[C@@H](C(=O)O)N1CC(CO)CC1=O
InChIInChI=1S/C12H19NO6/c1-2-19-11(16)4-3-9(12(17)18)13-6-8(7-14)5-10(13)15/h8-9,14H,2-7H2,1H3,(H,17,18)/t8?,9-/m0/s1
InChIKeyVQIAZVZCTOEQAP-GKAPJAKFSA-N
MW273.28 g/mol
LogP-0.38
Rot. Bonds7

About (2S)-5-ethoxy-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-oxopentanoic acid

(2S)-5-ethoxy-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 168661674) has the molecular formula C12H19NO6 and a molecular weight of 273.28 g/mol. Its IUPAC name is (2S)-5-ethoxy-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-ethoxy-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-oxopentanoic acid
PubChem CID168661674
Molecular FormulaC12H19NO6
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name(2S)-5-ethoxy-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-oxopentanoic acid
SMILESCCOC(=O)CC[C@@H](C(=O)O)N1CC(CO)CC1=O
InChIInChI=1S/C12H19NO6/c1-2-19-11(16)4-3-9(12(17)18)13-6-8(7-14)5-10(13)15/h8-9,14H,2-7H2,1H3,(H,17,18)/t8?,9-/m0/s1
InChIKeyVQIAZVZCTOEQAP-GKAPJAKFSA-N
XLogP-0.38
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-ethoxy-5-oxopentanoic acid
CID 168665984
(2S)-5-methoxy-5-oxo-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]pentanoic acid
CID 168680322
tert-butyl 2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]butanoate
CID 22387022
(2S)-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]pentanedioic acid
CID 168669478
(2S)-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]pentanoic acid
CID 168680303
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-hydroxybutanoic acid
CID 168655684
3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]pentanoic acid
CID 168661652
(2S)-2-[(4S)-2-oxo-4-propylpyrrolidin-1-yl]butanoic acid
CID 67365791
(2S)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]butanoic acid
CID 59650074
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]pentanoic acid
CID 168655566
(2S)-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-3-phenylmethoxypropanoic acid
CID 168661836
(2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-5-methoxy-5-oxopentanoic acid
CID 168713239

Frequently Asked Questions

What is the IUPAC name of (2S)-5-ethoxy-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-ethoxy-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-oxopentanoic acid (CID 168661674) is (2S)-5-ethoxy-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-ethoxy-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-ethoxy-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-oxopentanoic acid is CCOC(=O)CC[C@@H](C(=O)O)N1CC(CO)CC1=O.
What is the InChIKey of (2S)-5-ethoxy-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-oxopentanoic acid?
The InChIKey is VQIAZVZCTOEQAP-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H19NO6/c1-2-19-11(16)4-3-9(12(17)18)13-6-8(7-14)5-10(13)15/h8-9,14H,2-7H2,1H3,(H,17,18)/t8?,9-/m0/s1.
What are the key properties of (2S)-5-ethoxy-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-oxopentanoic acid?
(2S)-5-ethoxy-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-oxopentanoic acid has a molecular weight of 273.28 g/mol, XLogP of -0.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-ethoxy-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 168661674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).