(E,4R)-4-ethyl-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-6-oxohex-2-enoic acid

C18H29NO5 — CID 159677227

IUPAC(E,4R)-4-ethyl-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-6-oxohex-2-enoic acid
SMILESCC[C@@H](/C=C/C(=O)O)CC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO5/c1-5-13(9-10-16(21)22)12-15(20)14-8-6-7-11-19(14)17(23)24-18(2,3)4/h9-10,13-14H,5-8,11-12H2,1-4H3,(H,21,22)/b10-9+/t13-,14-/m0/s1
InChIKeyOIDODYAZNKCNHQ-KYXFNPKGSA-N
MW339.43 g/mol
LogP3.40
Rot. Bonds6

About (E,4R)-4-ethyl-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-6-oxohex-2-enoic acid

(E,4R)-4-ethyl-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-6-oxohex-2-enoic acid (PubChem CID 159677227) has the molecular formula C18H29NO5 and a molecular weight of 339.43 g/mol. Its IUPAC name is (E,4R)-4-ethyl-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-6-oxohex-2-enoic acid.

Molecular Properties

Compound Name(E,4R)-4-ethyl-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-6-oxohex-2-enoic acid
PubChem CID159677227
Molecular FormulaC18H29NO5
Molecular Weight339.43 g/mol
Exact Mass339.20
IUPAC Name(E,4R)-4-ethyl-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-6-oxohex-2-enoic acid
SMILESCC[C@@H](/C=C/C(=O)O)CC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO5/c1-5-13(9-10-16(21)22)12-15(20)14-8-6-7-11-19(14)17(23)24-18(2,3)4/h9-10,13-14H,5-8,11-12H2,1-4H3,(H,21,22)/b10-9+/t13-,14-/m0/s1
InChIKeyOIDODYAZNKCNHQ-KYXFNPKGSA-N
XLogP3.40
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E,4R)-4-ethyl-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-6-oxohex-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

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
tert-butyl (2S)-2-[(E,3R)-3-(cyclopropylmethyl)-6-methoxy-6-oxohex-4-enoyl]azetidine-1-carboxylate;(E,4R)-4-(cyclopropylmethyl)-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]-6-oxohex-2-enoic acid
CID 161309347
tert-butyl (2S,4S)-2-[(E,3R)-3-ethyl-6-methoxy-6-oxohex-4-enoyl]-4-fluoropyrrolidine-1-carboxylate;(E,4R)-4-ethyl-6-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxohex-2-enoic acid
CID 162020138
tert-butyl 2-(3-methylbutanoyl)pyrrolidine-1-carboxylate
CID 82088746
tert-butyl (2S)-2-butanoylpiperidine-1-carboxylate
CID 165464367
tert-butyl (2S)-2-(2-chloroacetyl)piperidine-1-carboxylate
CID 91971112
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10537428
tert-butyl (2S)-2-[(E,3R)-3-(cyclopropylmethyl)-6-methoxy-6-oxohex-4-enoyl]azetidine-1-carboxylate
CID 158526992
tert-butyl 2-but-1-en-2-ylpiperidine-1-carboxylate
CID 102537800
tert-butyl 2-(3-oxobutanoyl)piperidine-1-carboxylate
CID 82667344
1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-2-carboxylic acid
CID 3292084

Frequently Asked Questions

What is the IUPAC name of (E,4R)-4-ethyl-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-6-oxohex-2-enoic acid?
The IUPAC name of (E,4R)-4-ethyl-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-6-oxohex-2-enoic acid (CID 159677227) is (E,4R)-4-ethyl-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-6-oxohex-2-enoic acid.
What is the SMILES notation for (E,4R)-4-ethyl-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-6-oxohex-2-enoic acid?
The canonical SMILES for (E,4R)-4-ethyl-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-6-oxohex-2-enoic acid is CC[C@@H](/C=C/C(=O)O)CC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of (E,4R)-4-ethyl-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-6-oxohex-2-enoic acid?
The InChIKey is OIDODYAZNKCNHQ-KYXFNPKGSA-N. The full InChI is InChI=1S/C18H29NO5/c1-5-13(9-10-16(21)22)12-15(20)14-8-6-7-11-19(14)17(23)24-18(2,3)4/h9-10,13-14H,5-8,11-12H2,1-4H3,(H,21,22)/b10-9+/t13-,14-/m0/s1.
What are the key properties of (E,4R)-4-ethyl-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-6-oxohex-2-enoic acid?
(E,4R)-4-ethyl-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-6-oxohex-2-enoic acid has a molecular weight of 339.43 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-4-ethyl-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-6-oxohex-2-enoic acid is sourced from PubChem (CID 159677227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).