butan-2-yl 2-[1-[2-(2-nitrophenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate

C19H25N3O7 — CID 17096928

IUPACbutan-2-yl 2-[1-[2-(2-nitrophenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate
SMILESCCC(C)OC(=O)CC1C(=O)NCCN1C(=O)C(C)Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H25N3O7/c1-4-12(2)28-17(23)11-15-18(24)20-9-10-21(15)19(25)13(3)29-16-8-6-5-7-14(16)22(26)27/h5-8,12-13,15H,4,9-11H2,1-3H3,(H,20,24)
InChIKeyYVYXHYWOQOAVJZ-UHFFFAOYSA-N
MW407.42 g/mol
LogP1.42
Rot. Bonds8

About butan-2-yl 2-[1-[2-(2-nitrophenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate

butan-2-yl 2-[1-[2-(2-nitrophenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17096928) has the molecular formula C19H25N3O7 and a molecular weight of 407.42 g/mol. Its IUPAC name is butan-2-yl 2-[1-[2-(2-nitrophenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebutan-2-yl 2-[1-[2-(2-nitrophenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17096928
Molecular FormulaC19H25N3O7
Molecular Weight407.42 g/mol
Exact Mass407.17
IUPAC Namebutan-2-yl 2-[1-[2-(2-nitrophenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate
SMILESCCC(C)OC(=O)CC1C(=O)NCCN1C(=O)C(C)Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H25N3O7/c1-4-12(2)28-17(23)11-15-18(24)20-9-10-21(15)19(25)13(3)29-16-8-6-5-7-14(16)22(26)27/h5-8,12-13,15H,4,9-11H2,1-3H3,(H,20,24)
InChIKeyYVYXHYWOQOAVJZ-UHFFFAOYSA-N
XLogP1.42
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[1-[2-(2-nitrophenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of butan-2-yl 2-[1-[2-(2-nitrophenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate (CID 17096928) is butan-2-yl 2-[1-[2-(2-nitrophenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for butan-2-yl 2-[1-[2-(2-nitrophenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for butan-2-yl 2-[1-[2-(2-nitrophenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate is CCC(C)OC(=O)CC1C(=O)NCCN1C(=O)C(C)Oc1ccccc1[N+](=O)[O-].
What is the InChIKey of butan-2-yl 2-[1-[2-(2-nitrophenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is YVYXHYWOQOAVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O7/c1-4-12(2)28-17(23)11-15-18(24)20-9-10-21(15)19(25)13(3)29-16-8-6-5-7-14(16)22(26)27/h5-8,12-13,15H,4,9-11H2,1-3H3,(H,20,24).
What are the key properties of butan-2-yl 2-[1-[2-(2-nitrophenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate?
butan-2-yl 2-[1-[2-(2-nitrophenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 407.42 g/mol, XLogP of 1.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-[1-[2-(2-nitrophenoxy)propanoyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17096928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).