methyl 8-(1-ethoxycarbonylpiperidin-4-yl)-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate

C21H33N3O5 — CID 45190249

IUPACmethyl 8-(1-ethoxycarbonylpiperidin-4-yl)-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESC=CCN1C(=O)CC(C(=O)OC)C12CCN(C1CCN(C(=O)OCC)CC1)CC2
InChIInChI=1S/C21H33N3O5/c1-4-10-24-18(25)15-17(19(26)28-3)21(24)8-13-22(14-9-21)16-6-11-23(12-7-16)20(27)29-5-2/h4,16-17H,1,5-15H2,2-3H3
InChIKeyIUXYATRXKYDRAN-UHFFFAOYSA-N
MW407.51 g/mol
LogP1.65
Rot. Bonds5

About methyl 8-(1-ethoxycarbonylpiperidin-4-yl)-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate

methyl 8-(1-ethoxycarbonylpiperidin-4-yl)-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate (PubChem CID 45190249) has the molecular formula C21H33N3O5 and a molecular weight of 407.51 g/mol. Its IUPAC name is methyl 8-(1-ethoxycarbonylpiperidin-4-yl)-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate.

Molecular Properties

Compound Namemethyl 8-(1-ethoxycarbonylpiperidin-4-yl)-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate
PubChem CID45190249
Molecular FormulaC21H33N3O5
Molecular Weight407.51 g/mol
Exact Mass407.24
IUPAC Namemethyl 8-(1-ethoxycarbonylpiperidin-4-yl)-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate
SMILESC=CCN1C(=O)CC(C(=O)OC)C12CCN(C1CCN(C(=O)OCC)CC1)CC2
InChIInChI=1S/C21H33N3O5/c1-4-10-24-18(25)15-17(19(26)28-3)21(24)8-13-22(14-9-21)16-6-11-23(12-7-16)20(27)29-5-2/h4,16-17H,1,5-15H2,2-3H3
InChIKeyIUXYATRXKYDRAN-UHFFFAOYSA-N
XLogP1.65
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 8-(2,1,3-benzothiadiazol-5-ylmethyl)-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 45203064
ethyl 4-piperidin-1-ylazepane-1-carboxylate
CID 123362818
ethyl 4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate
CID 123970015
ethyl 4-[4-(cyclopropanecarbonyl)piperazin-1-yl]piperidine-1-carboxylate
CID 113074649
ethyl (3S)-3-(4-oxopiperidin-1-yl)pyrrolidine-1-carboxylate
CID 59403066
ethyl 4-(2-oxo-4-sulfanylpyrrolidin-1-yl)piperidine-1-carboxylate
CID 168708224
ethyl 4-(4-pyridin-4-ylpiperidin-1-yl)piperidine-1-carboxylate
CID 78318993
ethyl 4-[(1S)-1-acetamidospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl]piperidine-1-carboxylate
CID 59433488
methyl 2,2-dimethyl-5-oxo-1-pentylpyrrolidine-3-carboxylate
CID 117022920
ethyl 4-(4-phenylpiperazin-1-yl)piperidine-1-carboxylate
CID 3469280
ethyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 24883331
ethyl 4-[(6S)-2-(2-methoxyethyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]piperidine-1-carboxylate
CID 97151873

Frequently Asked Questions

What is the IUPAC name of methyl 8-(1-ethoxycarbonylpiperidin-4-yl)-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate?
The IUPAC name of methyl 8-(1-ethoxycarbonylpiperidin-4-yl)-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate (CID 45190249) is methyl 8-(1-ethoxycarbonylpiperidin-4-yl)-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for methyl 8-(1-ethoxycarbonylpiperidin-4-yl)-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for methyl 8-(1-ethoxycarbonylpiperidin-4-yl)-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate is C=CCN1C(=O)CC(C(=O)OC)C12CCN(C1CCN(C(=O)OCC)CC1)CC2.
What is the InChIKey of methyl 8-(1-ethoxycarbonylpiperidin-4-yl)-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate?
The InChIKey is IUXYATRXKYDRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O5/c1-4-10-24-18(25)15-17(19(26)28-3)21(24)8-13-22(14-9-21)16-6-11-23(12-7-16)20(27)29-5-2/h4,16-17H,1,5-15H2,2-3H3.
What are the key properties of methyl 8-(1-ethoxycarbonylpiperidin-4-yl)-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate?
methyl 8-(1-ethoxycarbonylpiperidin-4-yl)-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate has a molecular weight of 407.51 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(1-ethoxycarbonylpiperidin-4-yl)-2-oxo-1-prop-2-enyl-1,8-diazaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 45190249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).