tert-butyl 4-[(Z)-3-(dimethylamino)-2-ethoxycarbonylprop-2-enoyl]piperidine-1-carboxylate

C18H30N2O5 — CID 46256603

IUPACtert-butyl 4-[(Z)-3-(dimethylamino)-2-ethoxycarbonylprop-2-enoyl]piperidine-1-carboxylate
SMILESCCOC(=O)/C(=C\N(C)C)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H30N2O5/c1-7-24-16(22)14(12-19(5)6)15(21)13-8-10-20(11-9-13)17(23)25-18(2,3)4/h12-13H,7-11H2,1-6H3/b14-12-
InChIKeyIPKOEZRSHXJNOX-OWBHPGMISA-N
MW354.45 g/mol
LogP2.21
Rot. Bonds5

About tert-butyl 4-[(Z)-3-(dimethylamino)-2-ethoxycarbonylprop-2-enoyl]piperidine-1-carboxylate

tert-butyl 4-[(Z)-3-(dimethylamino)-2-ethoxycarbonylprop-2-enoyl]piperidine-1-carboxylate (PubChem CID 46256603) has the molecular formula C18H30N2O5 and a molecular weight of 354.45 g/mol. Its IUPAC name is tert-butyl 4-[(Z)-3-(dimethylamino)-2-ethoxycarbonylprop-2-enoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(Z)-3-(dimethylamino)-2-ethoxycarbonylprop-2-enoyl]piperidine-1-carboxylate
PubChem CID46256603
Molecular FormulaC18H30N2O5
Molecular Weight354.45 g/mol
Exact Mass354.22
IUPAC Nametert-butyl 4-[(Z)-3-(dimethylamino)-2-ethoxycarbonylprop-2-enoyl]piperidine-1-carboxylate
SMILESCCOC(=O)/C(=C\N(C)C)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H30N2O5/c1-7-24-16(22)14(12-19(5)6)15(21)13-8-10-20(11-9-13)17(23)25-18(2,3)4/h12-13H,7-11H2,1-6H3/b14-12-
InChIKeyIPKOEZRSHXJNOX-OWBHPGMISA-N
XLogP2.21
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(2-ethoxycarbonylprop-2-enyl)piperidine-1-carboxylate
CID 154612879
tert-butyl 4-(dimethylaminomethylidenecarbamoyl)piperidine-1-carboxylate
CID 124908663
tert-butyl 4-[2-(dimethylamino)ethylcarbamoyl]piperidine-1-carboxylate
CID 57496371
tert-butyl 4-(2-ethoxy-2-oxoacetyl)-3-oxopiperidine-1-carboxylate
CID 138110908
tert-butyl 3-(4-ethoxy-3,4-dioxobutyl)pyrrolidine-1-carboxylate
CID 175133181
1-O-tert-butyl 4-O-ethyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-1,4-dicarboxylate
CID 71507823
tert-butyl 4-(2-ethoxy-1-iodo-2-oxoethyl)piperidine-1-carboxylate
CID 45357856
tert-butyl 4-[(2-ethoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 110428314
tert-butyl 4-[2-(1-ethylpiperidin-4-yl)ethylcarbamoyl]piperidine-1-carboxylate
CID 129124758
tert-butyl 4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;methoxyethane;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 160695489
diethyl 2-[[N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-(morpholin-4-ylmethyl)anilino]methylidene]propanedioate
CID 21192552
tert-butyl 4-[(2R)-2-aminopropyl]piperidine-1-carboxylate
CID 129406783

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(Z)-3-(dimethylamino)-2-ethoxycarbonylprop-2-enoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(Z)-3-(dimethylamino)-2-ethoxycarbonylprop-2-enoyl]piperidine-1-carboxylate (CID 46256603) is tert-butyl 4-[(Z)-3-(dimethylamino)-2-ethoxycarbonylprop-2-enoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(Z)-3-(dimethylamino)-2-ethoxycarbonylprop-2-enoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(Z)-3-(dimethylamino)-2-ethoxycarbonylprop-2-enoyl]piperidine-1-carboxylate is CCOC(=O)/C(=C\N(C)C)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(Z)-3-(dimethylamino)-2-ethoxycarbonylprop-2-enoyl]piperidine-1-carboxylate?
The InChIKey is IPKOEZRSHXJNOX-OWBHPGMISA-N. The full InChI is InChI=1S/C18H30N2O5/c1-7-24-16(22)14(12-19(5)6)15(21)13-8-10-20(11-9-13)17(23)25-18(2,3)4/h12-13H,7-11H2,1-6H3/b14-12-.
What are the key properties of tert-butyl 4-[(Z)-3-(dimethylamino)-2-ethoxycarbonylprop-2-enoyl]piperidine-1-carboxylate?
tert-butyl 4-[(Z)-3-(dimethylamino)-2-ethoxycarbonylprop-2-enoyl]piperidine-1-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(Z)-3-(dimethylamino)-2-ethoxycarbonylprop-2-enoyl]piperidine-1-carboxylate is sourced from PubChem (CID 46256603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).