(2S)-1-[4-[(Z)-hex-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid

C18H27NO6 — CID 156718996

IUPAC(2S)-1-[4-[(Z)-hex-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid
SMILESCCC/C=C\C(=O)OCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O
InChIInChI=1S/C18H27NO6/c1-4-5-6-10-14(20)25-12-18(2,3)15(21)16(22)19-11-8-7-9-13(19)17(23)24/h6,10,13H,4-5,7-9,11-12H2,1-3H3,(H,23,24)/b10-6-/t13-/m0/s1
InChIKeyBEHSJHMOSWMFOB-HKBVPSITSA-N
MW353.42 g/mol
LogP1.95
Rot. Bonds8

About (2S)-1-[4-[(Z)-hex-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid

(2S)-1-[4-[(Z)-hex-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid (PubChem CID 156718996) has the molecular formula C18H27NO6 and a molecular weight of 353.42 g/mol. Its IUPAC name is (2S)-1-[4-[(Z)-hex-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-[(Z)-hex-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid
PubChem CID156718996
Molecular FormulaC18H27NO6
Molecular Weight353.42 g/mol
Exact Mass353.18
IUPAC Name(2S)-1-[4-[(Z)-hex-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid
SMILESCCC/C=C\C(=O)OCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O
InChIInChI=1S/C18H27NO6/c1-4-5-6-10-14(20)25-12-18(2,3)15(21)16(22)19-11-8-7-9-13(19)17(23)24/h6,10,13H,4-5,7-9,11-12H2,1-3H3,(H,23,24)/b10-6-/t13-/m0/s1
InChIKeyBEHSJHMOSWMFOB-HKBVPSITSA-N
XLogP1.95
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-1-[4-[(Z)-hex-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[(Z)-but-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid
CID 156718905
[2,2-dimethyl-4-(2-methylpiperidin-1-yl)-3,4-dioxobutyl] (Z)-4-methylpent-2-enoate
CID 156718902
propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 86586326
6-(2-ethoxycarbonylpiperidin-1-yl)-4,4-dimethyl-5,6-dioxohexanoic acid
CID 70221795
benzyl (2S)-1-(4-carbonochloridoyloxy-3,3-dimethyl-2-oxobutanoyl)piperidine-2-carboxylate
CID 141253889
1-(2,2-dimethylbutanoyl)azepane-2-carboxylic acid
CID 64559553
(2S)-1-[4-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyloxy]-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid
CID 53354511
2-[3-[3-(3,4-dimethoxyphenyl)propyl]phenoxy]acetic acid;1-(3,3-dimethyl-2-oxo-4-prop-2-enoyloxybutanoyl)piperidine-2-carboxylic acid
CID 156719035
(2R)-1-butoxycarbonylpiperidine-2-carboxylic acid
CID 70196600
(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid
CID 18738671
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10537428
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(Z)-hex-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-[(Z)-hex-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid (CID 156718996) is (2S)-1-[4-[(Z)-hex-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-[(Z)-hex-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-[(Z)-hex-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid is CCC/C=C\C(=O)OCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[4-[(Z)-hex-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid?
The InChIKey is BEHSJHMOSWMFOB-HKBVPSITSA-N. The full InChI is InChI=1S/C18H27NO6/c1-4-5-6-10-14(20)25-12-18(2,3)15(21)16(22)19-11-8-7-9-13(19)17(23)24/h6,10,13H,4-5,7-9,11-12H2,1-3H3,(H,23,24)/b10-6-/t13-/m0/s1.
What are the key properties of (2S)-1-[4-[(Z)-hex-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid?
(2S)-1-[4-[(Z)-hex-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid has a molecular weight of 353.42 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(Z)-hex-2-enoyl]oxy-3,3-dimethyl-2-oxobutanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 156718996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).