2-[4-(3-oxopiperazine-1-carbonyl)-1,4-diazepan-1-yl]acetic acid

C12H20N4O4 — CID 62824824

IUPAC2-[4-(3-oxopiperazine-1-carbonyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C(=O)N2CCNC(=O)C2)CC1
InChIInChI=1S/C12H20N4O4/c17-10-8-16(5-2-13-10)12(20)15-4-1-3-14(6-7-15)9-11(18)19/h1-9H2,(H,13,17)(H,18,19)
InChIKeyLWRQIPDPPTVUPZ-UHFFFAOYSA-N
MW284.32 g/mol
LogP-1.37
Rot. Bonds2

About 2-[4-(3-oxopiperazine-1-carbonyl)-1,4-diazepan-1-yl]acetic acid

2-[4-(3-oxopiperazine-1-carbonyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 62824824) has the molecular formula C12H20N4O4 and a molecular weight of 284.32 g/mol. Its IUPAC name is 2-[4-(3-oxopiperazine-1-carbonyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-oxopiperazine-1-carbonyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID62824824
Molecular FormulaC12H20N4O4
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Name2-[4-(3-oxopiperazine-1-carbonyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C(=O)N2CCNC(=O)C2)CC1
InChIInChI=1S/C12H20N4O4/c17-10-8-16(5-2-13-10)12(20)15-4-1-3-14(6-7-15)9-11(18)19/h1-9H2,(H,13,17)(H,18,19)
InChIKeyLWRQIPDPPTVUPZ-UHFFFAOYSA-N
XLogP-1.37
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 5-1.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(morpholine-4-carbonyl)piperazin-2-one
CID 112722940
4-[2-(1,4-diazepan-1-yl)acetyl]piperazin-2-one
CID 62837528
2-[1-(3-oxo-1,4-diazepane-1-carbonyl)azetidin-3-yl]acetic acid
CID 65363505
2-[5-(carboxymethyl)-1,5-diazocan-1-yl]acetic acid
CID 4776245
2-[4-(6-oxopiperidine-3-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 83193169
2-[methyl-(3-oxopiperazine-1-carbonyl)amino]acetic acid
CID 43135726
2-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 62825334
1-(3-oxopiperazine-1-carbonyl)-4-propylpiperidine-4-carboxylic acid
CID 63126262
4-prop-2-enoylpiperazin-2-one
CID 43616246
2-[4-(4-hydroxy-4-methylazepane-1-carbonyl)piperazin-1-yl]acetic acid
CID 107405675
2-[1-(3-oxopiperazine-1-carbonyl)piperidin-2-yl]acetic acid
CID 61182335
2-[5,11,18,21,24-pentakis(carboxymethyl)-3,13,16,26-tetraoxo-1,2,5,8,11,14,15,18,21,24-decazacyclohexacos-8-yl]acetic acid
CID 71344677

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-oxopiperazine-1-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(3-oxopiperazine-1-carbonyl)-1,4-diazepan-1-yl]acetic acid (CID 62824824) is 2-[4-(3-oxopiperazine-1-carbonyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-oxopiperazine-1-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(3-oxopiperazine-1-carbonyl)-1,4-diazepan-1-yl]acetic acid is O=C(O)CN1CCCN(C(=O)N2CCNC(=O)C2)CC1.
What is the InChIKey of 2-[4-(3-oxopiperazine-1-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is LWRQIPDPPTVUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4/c17-10-8-16(5-2-13-10)12(20)15-4-1-3-14(6-7-15)9-11(18)19/h1-9H2,(H,13,17)(H,18,19).
What are the key properties of 2-[4-(3-oxopiperazine-1-carbonyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(3-oxopiperazine-1-carbonyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 284.32 g/mol, XLogP of -1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-oxopiperazine-1-carbonyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62824824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).