[2,2-dimethyl-4-(2-methylpiperidin-1-yl)-3,4-dioxobutyl] (Z)-4-methylpent-2-enoate

C18H29NO4 — CID 156718902

IUPAC[2,2-dimethyl-4-(2-methylpiperidin-1-yl)-3,4-dioxobutyl] (Z)-4-methylpent-2-enoate
SMILESCC(C)/C=C\C(=O)OCC(C)(C)C(=O)C(=O)N1CCCCC1C
InChIInChI=1S/C18H29NO4/c1-13(2)9-10-15(20)23-12-18(4,5)16(21)17(22)19-11-7-6-8-14(19)3/h9-10,13-14H,6-8,11-12H2,1-5H3/b10-9-
InChIKeyWJCKVWVGNVUIGH-KTKRTIGZSA-N
MW323.43 g/mol
LogP2.74
Rot. Bonds6

About [2,2-dimethyl-4-(2-methylpiperidin-1-yl)-3,4-dioxobutyl] (Z)-4-methylpent-2-enoate

[2,2-dimethyl-4-(2-methylpiperidin-1-yl)-3,4-dioxobutyl] (Z)-4-methylpent-2-enoate (PubChem CID 156718902) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is [2,2-dimethyl-4-(2-methylpiperidin-1-yl)-3,4-dioxobutyl] (Z)-4-methylpent-2-enoate.

Molecular Properties

Compound Name[2,2-dimethyl-4-(2-methylpiperidin-1-yl)-3,4-dioxobutyl] (Z)-4-methylpent-2-enoate
PubChem CID156718902
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name[2,2-dimethyl-4-(2-methylpiperidin-1-yl)-3,4-dioxobutyl] (Z)-4-methylpent-2-enoate
SMILESCC(C)/C=C\C(=O)OCC(C)(C)C(=O)C(=O)N1CCCCC1C
InChIInChI=1S/C18H29NO4/c1-13(2)9-10-15(20)23-12-18(4,5)16(21)17(22)19-11-7-6-8-14(19)3/h9-10,13-14H,6-8,11-12H2,1-5H3/b10-9-
InChIKeyWJCKVWVGNVUIGH-KTKRTIGZSA-N
XLogP2.74
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2,2-dimethyl-4-(2-methylpiperidin-1-yl)-3,4-dioxobutyl] (Z)-4-methylpent-2-enoate with MolForge

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Related Compounds

1-[4-[(Z)-but-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid
CID 156718905
(2S)-1-[4-[(Z)-hex-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid
CID 156718996
bis(2,2-dimethyl-3,4-dioxo-4-piperidin-1-ylbutyl) (E)-but-2-enedioate
CID 126633300
2,2,4-trimethyl-1-(2-methylpiperidin-1-yl)pentan-1-one
CID 123881248
N-butan-2-yl-2-(2-methylpiperidin-1-yl)-2-oxoacetamide
CID 108505442
4-amino-3,3-dimethyl-1-[(2S)-2-methylpiperidin-1-yl]butan-1-one
CID 145040283
3-amino-1-(2-methylpiperidin-1-yl)propan-1-one
CID 16796103
tert-butyl 2-methylpiperidine-1-carboxylate;ethane
CID 153328823
2-amino-1-(2-methylpiperidin-1-yl)ethanone
CID 24708863
1,5-bis[(2R)-2-methylpiperidin-1-yl]pentane-1,5-dione
CID 40599340
2-hydroxy-2-methyl-1-(2-methylpiperidin-1-yl)propan-1-one
CID 103429254
2-hydroxy-1-(2-methylpiperidin-1-yl)propan-1-one
CID 86060636

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-4-(2-methylpiperidin-1-yl)-3,4-dioxobutyl] (Z)-4-methylpent-2-enoate?
The IUPAC name of [2,2-dimethyl-4-(2-methylpiperidin-1-yl)-3,4-dioxobutyl] (Z)-4-methylpent-2-enoate (CID 156718902) is [2,2-dimethyl-4-(2-methylpiperidin-1-yl)-3,4-dioxobutyl] (Z)-4-methylpent-2-enoate.
What is the SMILES notation for [2,2-dimethyl-4-(2-methylpiperidin-1-yl)-3,4-dioxobutyl] (Z)-4-methylpent-2-enoate?
The canonical SMILES for [2,2-dimethyl-4-(2-methylpiperidin-1-yl)-3,4-dioxobutyl] (Z)-4-methylpent-2-enoate is CC(C)/C=C\C(=O)OCC(C)(C)C(=O)C(=O)N1CCCCC1C.
What is the InChIKey of [2,2-dimethyl-4-(2-methylpiperidin-1-yl)-3,4-dioxobutyl] (Z)-4-methylpent-2-enoate?
The InChIKey is WJCKVWVGNVUIGH-KTKRTIGZSA-N. The full InChI is InChI=1S/C18H29NO4/c1-13(2)9-10-15(20)23-12-18(4,5)16(21)17(22)19-11-7-6-8-14(19)3/h9-10,13-14H,6-8,11-12H2,1-5H3/b10-9-.
What are the key properties of [2,2-dimethyl-4-(2-methylpiperidin-1-yl)-3,4-dioxobutyl] (Z)-4-methylpent-2-enoate?
[2,2-dimethyl-4-(2-methylpiperidin-1-yl)-3,4-dioxobutyl] (Z)-4-methylpent-2-enoate has a molecular weight of 323.43 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-4-(2-methylpiperidin-1-yl)-3,4-dioxobutyl] (Z)-4-methylpent-2-enoate is sourced from PubChem (CID 156718902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).