(2S)-2-[[(E,3S)-6-methoxy-6-oxohex-4-en-3-yl]carbamoyl]piperidine-1-carboxylic acid

C14H22N2O5 — CID 67772367

IUPAC(2S)-2-[[(E,3S)-6-methoxy-6-oxohex-4-en-3-yl]carbamoyl]piperidine-1-carboxylic acid
SMILESCC[C@@H](/C=C/C(=O)OC)NC(=O)[C@@H]1CCCCN1C(=O)O
InChIInChI=1S/C14H22N2O5/c1-3-10(7-8-12(17)21-2)15-13(18)11-6-4-5-9-16(11)14(19)20/h7-8,10-11H,3-6,9H2,1-2H3,(H,15,18)(H,19,20)/b8-7+/t10-,11-/m0/s1
InChIKeyLQZHXFVQSHIBKZ-IJUHFESZSA-N
MW298.34 g/mol
LogP1.14
Rot. Bonds5

About (2S)-2-[[(E,3S)-6-methoxy-6-oxohex-4-en-3-yl]carbamoyl]piperidine-1-carboxylic acid

(2S)-2-[[(E,3S)-6-methoxy-6-oxohex-4-en-3-yl]carbamoyl]piperidine-1-carboxylic acid (PubChem CID 67772367) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is (2S)-2-[[(E,3S)-6-methoxy-6-oxohex-4-en-3-yl]carbamoyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[(E,3S)-6-methoxy-6-oxohex-4-en-3-yl]carbamoyl]piperidine-1-carboxylic acid
PubChem CID67772367
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Name(2S)-2-[[(E,3S)-6-methoxy-6-oxohex-4-en-3-yl]carbamoyl]piperidine-1-carboxylic acid
SMILESCC[C@@H](/C=C/C(=O)OC)NC(=O)[C@@H]1CCCCN1C(=O)O
InChIInChI=1S/C14H22N2O5/c1-3-10(7-8-12(17)21-2)15-13(18)11-6-4-5-9-16(11)14(19)20/h7-8,10-11H,3-6,9H2,1-2H3,(H,15,18)(H,19,20)/b8-7+/t10-,11-/m0/s1
InChIKeyLQZHXFVQSHIBKZ-IJUHFESZSA-N
XLogP1.14
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(E,3S)-6-methoxy-6-oxohex-4-en-3-yl]carbamoyl]piperidine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(3S)-6-methoxy-6-oxohex-4-en-3-yl]carbamoyl]piperidine-1-carboxylic acid
CID 67772369
2-(hydroxycarbamoyl)piperidine-1-carboxylic acid
CID 54289954
4-methoxy-2-[[2-(methylcarbamoyl)piperidine-1-carbonyl]amino]butanoic acid
CID 62472702
(2R)-2-[[(2S)-1-butanoylpiperidine-2-carbonyl]amino]pentanoic acid
CID 97338754
(E)-2-[(1-butanoylpiperidine-2-carbonyl)amino]hex-4-enoic acid
CID 120692821
2-[[(2S)-1-cyclopropyl-4-(methylamino)-3,4-dioxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 67395765
3-[(1-butanoylpiperidine-2-carbonyl)amino]butanoic acid
CID 119221180
methyl 2-(propan-2-ylcarbamoyl)pyrrolidine-1-carboxylate;molecular hydrogen
CID 169160570
(2S)-2-[[2-(methylcarbamoyl)piperidine-1-carbonyl]amino]hexanoic acid
CID 107145793
(2R)-2-[[(2S,3R)-4-amino-3-hydroxy-4-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 118678864
(2S)-2-[[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]carbamoyl]piperidine-1-carboxylic acid
CID 170170659
tert-butyl (2S)-2-[(E,3R)-6-methoxy-3-(2-methylpropyl)-6-oxohex-4-enoyl]piperidine-1-carboxylate;(E,4R)-6-methyl-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2-oxoethyl]hept-2-enoic acid
CID 158047118

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E,3S)-6-methoxy-6-oxohex-4-en-3-yl]carbamoyl]piperidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[[(E,3S)-6-methoxy-6-oxohex-4-en-3-yl]carbamoyl]piperidine-1-carboxylic acid (CID 67772367) is (2S)-2-[[(E,3S)-6-methoxy-6-oxohex-4-en-3-yl]carbamoyl]piperidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[[(E,3S)-6-methoxy-6-oxohex-4-en-3-yl]carbamoyl]piperidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[[(E,3S)-6-methoxy-6-oxohex-4-en-3-yl]carbamoyl]piperidine-1-carboxylic acid is CC[C@@H](/C=C/C(=O)OC)NC(=O)[C@@H]1CCCCN1C(=O)O.
What is the InChIKey of (2S)-2-[[(E,3S)-6-methoxy-6-oxohex-4-en-3-yl]carbamoyl]piperidine-1-carboxylic acid?
The InChIKey is LQZHXFVQSHIBKZ-IJUHFESZSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-3-10(7-8-12(17)21-2)15-13(18)11-6-4-5-9-16(11)14(19)20/h7-8,10-11H,3-6,9H2,1-2H3,(H,15,18)(H,19,20)/b8-7+/t10-,11-/m0/s1.
What are the key properties of (2S)-2-[[(E,3S)-6-methoxy-6-oxohex-4-en-3-yl]carbamoyl]piperidine-1-carboxylic acid?
(2S)-2-[[(E,3S)-6-methoxy-6-oxohex-4-en-3-yl]carbamoyl]piperidine-1-carboxylic acid has a molecular weight of 298.34 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E,3S)-6-methoxy-6-oxohex-4-en-3-yl]carbamoyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67772367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).