2-[4-(4-hydroxy-4-methylazepane-1-carbonyl)piperazin-1-yl]acetic acid

C14H25N3O4 — CID 107405675

IUPAC2-[4-(4-hydroxy-4-methylazepane-1-carbonyl)piperazin-1-yl]acetic acid
SMILESCC1(O)CCCN(C(=O)N2CCN(CC(=O)O)CC2)CC1
InChIInChI=1S/C14H25N3O4/c1-14(21)3-2-5-16(6-4-14)13(20)17-9-7-15(8-10-17)11-12(18)19/h21H,2-11H2,1H3,(H,18,19)
InChIKeyKGLVUKNNQWORNH-UHFFFAOYSA-N
MW299.37 g/mol
LogP0.05
Rot. Bonds2

About 2-[4-(4-hydroxy-4-methylazepane-1-carbonyl)piperazin-1-yl]acetic acid

2-[4-(4-hydroxy-4-methylazepane-1-carbonyl)piperazin-1-yl]acetic acid (PubChem CID 107405675) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-[4-(4-hydroxy-4-methylazepane-1-carbonyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-hydroxy-4-methylazepane-1-carbonyl)piperazin-1-yl]acetic acid
PubChem CID107405675
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Name2-[4-(4-hydroxy-4-methylazepane-1-carbonyl)piperazin-1-yl]acetic acid
SMILESCC1(O)CCCN(C(=O)N2CCN(CC(=O)O)CC2)CC1
InChIInChI=1S/C14H25N3O4/c1-14(21)3-2-5-16(6-4-14)13(20)17-9-7-15(8-10-17)11-12(18)19/h21H,2-11H2,1H3,(H,18,19)
InChIKeyKGLVUKNNQWORNH-UHFFFAOYSA-N
XLogP0.05
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-hydroxy-4-methylazepane-1-carbonyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-(4-hydroxy-4-methylazepane-1-carbonyl)piperazin-1-yl]acetic acid (CID 107405675) is 2-[4-(4-hydroxy-4-methylazepane-1-carbonyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-hydroxy-4-methylazepane-1-carbonyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(4-hydroxy-4-methylazepane-1-carbonyl)piperazin-1-yl]acetic acid is CC1(O)CCCN(C(=O)N2CCN(CC(=O)O)CC2)CC1.
What is the InChIKey of 2-[4-(4-hydroxy-4-methylazepane-1-carbonyl)piperazin-1-yl]acetic acid?
The InChIKey is KGLVUKNNQWORNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O4/c1-14(21)3-2-5-16(6-4-14)13(20)17-9-7-15(8-10-17)11-12(18)19/h21H,2-11H2,1H3,(H,18,19).
What are the key properties of 2-[4-(4-hydroxy-4-methylazepane-1-carbonyl)piperazin-1-yl]acetic acid?
2-[4-(4-hydroxy-4-methylazepane-1-carbonyl)piperazin-1-yl]acetic acid has a molecular weight of 299.37 g/mol, XLogP of 0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-hydroxy-4-methylazepane-1-carbonyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 107405675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).