butyl 2-[1-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-oxopiperazin-2-yl]acetate

C17H24N2O7 — CID 17138469

IUPACbutyl 2-[1-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1C=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C17H24N2O7/c1-4-5-8-24-13(20)9-12-14(21)18-6-7-19(12)10-11-15(22)25-17(2,3)26-16(11)23/h10,12H,4-9H2,1-3H3,(H,18,21)
InChIKeyYOZBHZFRPQRMTG-UHFFFAOYSA-N
MW368.39 g/mol
LogP0.24
Rot. Bonds6

About butyl 2-[1-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-oxopiperazin-2-yl]acetate

butyl 2-[1-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17138469) has the molecular formula C17H24N2O7 and a molecular weight of 368.39 g/mol. Its IUPAC name is butyl 2-[1-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[1-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17138469
Molecular FormulaC17H24N2O7
Molecular Weight368.39 g/mol
Exact Mass368.16
IUPAC Namebutyl 2-[1-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCOC(=O)CC1C(=O)NCCN1C=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C17H24N2O7/c1-4-5-8-24-13(20)9-12-14(21)18-6-7-19(12)10-11-15(22)25-17(2,3)26-16(11)23/h10,12H,4-9H2,1-3H3,(H,18,21)
InChIKeyYOZBHZFRPQRMTG-UHFFFAOYSA-N
XLogP0.24
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze butyl 2-[1-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-oxopiperazin-2-yl]acetate with MolForge

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Related Compounds

pentyl 2-(1-heptanoyl-3-oxopiperazin-2-yl)acetate
CID 54789180
ethyl (E)-2-cyano-3-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]prop-2-enoate
CID 17155004
dodecyl 2-[1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
CID 46736621
4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobutanoic acid
CID 17093824
pentyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
CID 93083224
decyl 2-[1-[2-(4-methoxyphenyl)acetyl]-3-oxopiperazin-2-yl]acetate
CID 17093864
butyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 9319574
ethyl (E)-4-[2-(2-decoxy-2-oxoethyl)-3-oxopiperazin-1-yl]-4-oxobut-2-enoate
CID 17093833
butyl 2-[(2S)-3-oxo-1-(propanoylcarbamothioyl)piperazin-2-yl]acetate
CID 9298360
decyl 2-[1-(cyclohexanecarbonyl)-3-oxopiperazin-2-yl]acetate
CID 17093877
butyl 2-[1-(2-fluorobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 4959194
butyl 2-[(2S)-3-oxo-1-(4-phenylbenzoyl)piperazin-2-yl]acetate
CID 9298063

Frequently Asked Questions

What is the IUPAC name of butyl 2-[1-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of butyl 2-[1-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-oxopiperazin-2-yl]acetate (CID 17138469) is butyl 2-[1-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for butyl 2-[1-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for butyl 2-[1-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-oxopiperazin-2-yl]acetate is CCCCOC(=O)CC1C(=O)NCCN1C=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of butyl 2-[1-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is YOZBHZFRPQRMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O7/c1-4-5-8-24-13(20)9-12-14(21)18-6-7-19(12)10-11-15(22)25-17(2,3)26-16(11)23/h10,12H,4-9H2,1-3H3,(H,18,21).
What are the key properties of butyl 2-[1-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-oxopiperazin-2-yl]acetate?
butyl 2-[1-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 368.39 g/mol, XLogP of 0.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[1-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17138469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).