4-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxylic acid

C14H25N3O4 — CID 68538016

IUPAC4-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxylic acid
SMILESCC1C(=O)N(CCCN2CCCC2CO)CCN1C(=O)O
InChIInChI=1S/C14H25N3O4/c1-11-13(19)16(8-9-17(11)14(20)21)7-3-6-15-5-2-4-12(15)10-18/h11-12,18H,2-10H2,1H3,(H,20,21)
InChIKeyLUPQTYZJNCCESS-UHFFFAOYSA-N
MW299.37 g/mol
LogP0.04
Rot. Bonds5

About 4-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxylic acid

4-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxylic acid (PubChem CID 68538016) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxylic acid
PubChem CID68538016
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Name4-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxylic acid
SMILESCC1C(=O)N(CCCN2CCCC2CO)CCN1C(=O)O
InChIInChI=1S/C14H25N3O4/c1-11-13(19)16(8-9-17(11)14(20)21)7-3-6-15-5-2-4-12(15)10-18/h11-12,18H,2-10H2,1H3,(H,20,21)
InChIKeyLUPQTYZJNCCESS-UHFFFAOYSA-N
XLogP0.04
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]pentyl]pyrrolidin-2-yl]methanol
CID 111448331
4-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-2-methyl-3-oxopiperazine-1-carboxylic acid
CID 68537090
7-[2-(hydroxymethyl)pyrrolidin-1-yl]heptanoic acid
CID 174218566
[(2R)-1-heptylpyrrolidin-2-yl]methanol
CID 64982587
[(2S)-1-decylpyrrolidin-2-yl]methanol
CID 79003239
(1-dodecylpyrrolidin-2-yl)methanol
CID 63468146
4-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylbutan-1-one
CID 14615613
2-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]propyl]isoindole-1,3-dione
CID 72694161
ethane;2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanol
CID 143249605
[1-[4-(propan-2-ylamino)butyl]pyrrolidin-2-yl]methanol
CID 115905715
2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanesulfonic acid
CID 142779495
[1-(3-aminopropyl)pyrrolidin-2-yl]methanol;dihydrochloride
CID 175453731

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxylic acid?
The IUPAC name of 4-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxylic acid (CID 68538016) is 4-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxylic acid?
The canonical SMILES for 4-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxylic acid is CC1C(=O)N(CCCN2CCCC2CO)CCN1C(=O)O.
What is the InChIKey of 4-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxylic acid?
The InChIKey is LUPQTYZJNCCESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O4/c1-11-13(19)16(8-9-17(11)14(20)21)7-3-6-15-5-2-4-12(15)10-18/h11-12,18H,2-10H2,1H3,(H,20,21).
What are the key properties of 4-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxylic acid?
4-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxylic acid has a molecular weight of 299.37 g/mol, XLogP of 0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(hydroxymethyl)pyrrolidin-1-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxylic acid is sourced from PubChem (CID 68538016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).