1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-5-oxopiperazine-2-carboxylic acid

C11H18N4O4 — CID 107438597

IUPAC1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-5-oxopiperazine-2-carboxylic acid
SMILESNCC1CCN(C(=O)N2CC(=O)NCC2C(=O)O)C1
InChIInChI=1S/C11H18N4O4/c12-3-7-1-2-14(5-7)11(19)15-6-9(16)13-4-8(15)10(17)18/h7-8H,1-6,12H2,(H,13,16)(H,17,18)
InChIKeyDSMLKJXKCGSMTN-UHFFFAOYSA-N
MW270.29 g/mol
LogP-1.73
Rot. Bonds2

About 1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-5-oxopiperazine-2-carboxylic acid

1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-5-oxopiperazine-2-carboxylic acid (PubChem CID 107438597) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-5-oxopiperazine-2-carboxylic acid
PubChem CID107438597
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Name1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-5-oxopiperazine-2-carboxylic acid
SMILESNCC1CCN(C(=O)N2CC(=O)NCC2C(=O)O)C1
InChIInChI=1S/C11H18N4O4/c12-3-7-1-2-14(5-7)11(19)15-6-9(16)13-4-8(15)10(17)18/h7-8H,1-6,12H2,(H,13,16)(H,17,18)
InChIKeyDSMLKJXKCGSMTN-UHFFFAOYSA-N
XLogP-1.73
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 5-1.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-ethoxypiperidine-1-carbonyl)-5-oxopiperazine-2-carboxylic acid
CID 107438116
1-(4-methylpiperazine-1-carbonyl)-5-oxopiperazine-2-carboxylic acid
CID 107437216
(2S,4R)-1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 55260941
5-oxo-1-(5-oxo-1,4-diazepane-1-carbonyl)piperazine-2-carboxylic acid
CID 107438696
1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 55030907
1-[2-(hydroxymethyl)-6-methylmorpholine-4-carbonyl]-5-oxopiperazine-2-carboxylic acid
CID 107439443
1-(cyclopropanecarbonyl)-5-oxopiperazine-2-carboxylic acid
CID 107432929
1-(1-methylpyrrolidine-3-carbonyl)-5-oxopiperazine-2-carboxylic acid
CID 107432800
1-(2-azabicyclo[2.2.1]heptane-2-carbonyl)-5-oxopiperazine-2-carboxylic acid
CID 107438360
1-[(1-ethylpyrrolidin-3-yl)methylcarbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 107438078
3-(aminomethyl)pyrrolidine-1-carboxylic acid
CID 18470958
1-[3-(aminomethyl)pyrrolidine-1-carbonyl]piperidine-3-carboxylic acid
CID 62064175

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-5-oxopiperazine-2-carboxylic acid (CID 107438597) is 1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-5-oxopiperazine-2-carboxylic acid is NCC1CCN(C(=O)N2CC(=O)NCC2C(=O)O)C1.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-5-oxopiperazine-2-carboxylic acid?
The InChIKey is DSMLKJXKCGSMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4/c12-3-7-1-2-14(5-7)11(19)15-6-9(16)13-4-8(15)10(17)18/h7-8H,1-6,12H2,(H,13,16)(H,17,18).
What are the key properties of 1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-5-oxopiperazine-2-carboxylic acid?
1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-5-oxopiperazine-2-carboxylic acid has a molecular weight of 270.29 g/mol, XLogP of -1.73, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)pyrrolidine-1-carbonyl]-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 107438597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).