tert-butyl 2-(5-ethoxy-5-oxopent-1-en-3-yl)piperidine-1-carboxylate

C17H29NO4 — CID 101086375

IUPACtert-butyl 2-(5-ethoxy-5-oxopent-1-en-3-yl)piperidine-1-carboxylate
SMILESC=CC(CC(=O)OCC)C1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO4/c1-6-13(12-15(19)21-7-2)14-10-8-9-11-18(14)16(20)22-17(3,4)5/h6,13-14H,1,7-12H2,2-5H3
InChIKeyMYGHQXBUSFBHAD-UHFFFAOYSA-N
MW311.42 g/mol
LogP3.53
Rot. Bonds5

About tert-butyl 2-(5-ethoxy-5-oxopent-1-en-3-yl)piperidine-1-carboxylate

tert-butyl 2-(5-ethoxy-5-oxopent-1-en-3-yl)piperidine-1-carboxylate (PubChem CID 101086375) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is tert-butyl 2-(5-ethoxy-5-oxopent-1-en-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-ethoxy-5-oxopent-1-en-3-yl)piperidine-1-carboxylate
PubChem CID101086375
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Nametert-butyl 2-(5-ethoxy-5-oxopent-1-en-3-yl)piperidine-1-carboxylate
SMILESC=CC(CC(=O)OCC)C1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO4/c1-6-13(12-15(19)21-7-2)14-10-8-9-11-18(14)16(20)22-17(3,4)5/h6,13-14H,1,7-12H2,2-5H3
InChIKeyMYGHQXBUSFBHAD-UHFFFAOYSA-N
XLogP3.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.53
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

Tert-butyl 2-but-3-enyl-2-(3-methoxy-3-oxopropyl)piperidine-1-carboxylate
CID 138963833
tert-butyl (2S)-2-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]piperidine-1-carboxylate
CID 10469921
Tert-butyl 2-(4-ethoxy-4-oxobutan-2-yl)piperidine-1-carboxylate
CID 10661893
Methyl 4-(pent-4-en-1-yl)-1-(tert-butoxycarbonyl)piperidine-4-carboxylate
CID 11232181
Methyl N-tert-butoxycarbonyl-2-(n-butyl)-piperidine-4-carboxylate
CID 20664730
2-[2-[1-[(2-Methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]pent-4-enoic acid
CID 57055169
4-But-3-enyl-piperidine-1,4-dicarboxylic acid 1-tert-butyl ester 4-ethyl ester
CID 58478433
Tert-butyl 3-(1-methoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylate
CID 58913409
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-[(2-Methylpropan-2-yl)oxycarbonyl]-2-prop-2-enylpiperidine-4-carboxylic acid
CID 69538275
Ethyl allyl-1-(tert-butyloxycarbonyl)piperidine-4-carboxylate
CID 69683505

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-ethoxy-5-oxopent-1-en-3-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(5-ethoxy-5-oxopent-1-en-3-yl)piperidine-1-carboxylate (CID 101086375) is tert-butyl 2-(5-ethoxy-5-oxopent-1-en-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-ethoxy-5-oxopent-1-en-3-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(5-ethoxy-5-oxopent-1-en-3-yl)piperidine-1-carboxylate is C=CC(CC(=O)OCC)C1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(5-ethoxy-5-oxopent-1-en-3-yl)piperidine-1-carboxylate?
The InChIKey is MYGHQXBUSFBHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO4/c1-6-13(12-15(19)21-7-2)14-10-8-9-11-18(14)16(20)22-17(3,4)5/h6,13-14H,1,7-12H2,2-5H3.
What are the key properties of tert-butyl 2-(5-ethoxy-5-oxopent-1-en-3-yl)piperidine-1-carboxylate?
tert-butyl 2-(5-ethoxy-5-oxopent-1-en-3-yl)piperidine-1-carboxylate has a molecular weight of 311.42 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-ethoxy-5-oxopent-1-en-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 101086375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).