1-O-tert-butyl 4-O-ethyl 4-(2-cyclopropylprop-2-enyl)piperidine-1,4-dicarboxylate

C19H31NO4 — CID 86709507

IUPAC1-O-tert-butyl 4-O-ethyl 4-(2-cyclopropylprop-2-enyl)piperidine-1,4-dicarboxylate
SMILESC=C(CC1(C(=O)OCC)CCN(C(=O)OC(C)(C)C)CC1)C1CC1
InChIInChI=1S/C19H31NO4/c1-6-23-16(21)19(13-14(2)15-7-8-15)9-11-20(12-10-19)17(22)24-18(3,4)5/h15H,2,6-13H2,1,3-5H3
InChIKeyHBKBIMDXPDSUIV-UHFFFAOYSA-N
MW337.46 g/mol
LogP3.92
Rot. Bonds5

About 1-O-tert-butyl 4-O-ethyl 4-(2-cyclopropylprop-2-enyl)piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl 4-(2-cyclopropylprop-2-enyl)piperidine-1,4-dicarboxylate (PubChem CID 86709507) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 4-(2-cyclopropylprop-2-enyl)piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 4-(2-cyclopropylprop-2-enyl)piperidine-1,4-dicarboxylate
PubChem CID86709507
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Name1-O-tert-butyl 4-O-ethyl 4-(2-cyclopropylprop-2-enyl)piperidine-1,4-dicarboxylate
SMILESC=C(CC1(C(=O)OCC)CCN(C(=O)OC(C)(C)C)CC1)C1CC1
InChIInChI=1S/C19H31NO4/c1-6-23-16(21)19(13-14(2)15-7-8-15)9-11-20(12-10-19)17(22)24-18(3,4)5/h15H,2,6-13H2,1,3-5H3
InChIKeyHBKBIMDXPDSUIV-UHFFFAOYSA-N
XLogP3.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Tert-butoxycarbonylmethyl-4-methylenepiperidine-1-carboxylic acid tert-butyl ester
CID 67336373
tert-butyl (3S)-4-methylidene-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 67336374
1-(1,1-Dimethylethyl) 4-Ethyl 4-(2-Methyl-2-propenyl)-1,4-piperidinedicarboxylate
CID 69559116
1-O-tert-butyl 4-O-ethyl 4-prop-2-enylpiperidine-1,4-dicarboxylate;2-ethylnonanoic acid
CID 69987011
1-Tert-butyl 4-ethyl 4-(2-methylenebutyl)piperidine-1,4-dicarboxylate
CID 86709503
8-O-tert-butyl 3-O-methyl (1R,5S)-3-(2-methylprop-2-enyl)-8-azabicyclo[3.2.1]octane-3,8-dicarboxylate
CID 89941006
8-O-tert-butyl 3-O-methyl 3-(2-methylprop-2-enyl)-8-azabicyclo[3.2.1]octane-3,8-dicarboxylate
CID 89941007
1-O-tert-butyl 4-O-ethyl 4-(2,4,4-trimethylhex-5-en-2-yl)piperidine-1,4-dicarboxylate
CID 91547430
4-(4-Cyclopropyl-1-ethoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylic acid
CID 91576886
Tert-butyl 2-(3-ethoxy-3-oxopropyl)-6-azaspiro[2.5]octane-6-carboxylate
CID 134434145
1-O-tert-butyl 4-O-ethyl 4-(5-ethyl-3,5-dimethylhept-6-en-3-yl)piperidine-1,4-dicarboxylate
CID 144009062
1-O-tert-butyl 4-O-ethyl 3-[(1S)-2-methylcyclopropyl]piperidine-1,4-dicarboxylate
CID 144700657

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-(2-cyclopropylprop-2-enyl)piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-(2-cyclopropylprop-2-enyl)piperidine-1,4-dicarboxylate (CID 86709507) is 1-O-tert-butyl 4-O-ethyl 4-(2-cyclopropylprop-2-enyl)piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 4-(2-cyclopropylprop-2-enyl)piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 4-(2-cyclopropylprop-2-enyl)piperidine-1,4-dicarboxylate is C=C(CC1(C(=O)OCC)CCN(C(=O)OC(C)(C)C)CC1)C1CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 4-(2-cyclopropylprop-2-enyl)piperidine-1,4-dicarboxylate?
The InChIKey is HBKBIMDXPDSUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4/c1-6-23-16(21)19(13-14(2)15-7-8-15)9-11-20(12-10-19)17(22)24-18(3,4)5/h15H,2,6-13H2,1,3-5H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 4-(2-cyclopropylprop-2-enyl)piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl 4-(2-cyclopropylprop-2-enyl)piperidine-1,4-dicarboxylate has a molecular weight of 337.46 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-ethyl 4-(2-cyclopropylprop-2-enyl)piperidine-1,4-dicarboxylate is sourced from PubChem (CID 86709507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).