tert-butyl 2-but-3-enyl-2-(3-methoxy-3-oxopropyl)piperidine-1-carboxylate

C18H31NO4 — CID 138963833

IUPACtert-butyl 2-but-3-enyl-2-(3-methoxy-3-oxopropyl)piperidine-1-carboxylate
SMILESC=CCCC1(CCC(=O)OC)CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO4/c1-6-7-11-18(13-10-15(20)22-5)12-8-9-14-19(18)16(21)23-17(2,3)4/h6H,1,7-14H2,2-5H3
InChIKeyVJTURKVXJNYXED-UHFFFAOYSA-N
MW325.45 g/mol
LogP4.07
Rot. Bonds6

About tert-butyl 2-but-3-enyl-2-(3-methoxy-3-oxopropyl)piperidine-1-carboxylate

tert-butyl 2-but-3-enyl-2-(3-methoxy-3-oxopropyl)piperidine-1-carboxylate (PubChem CID 138963833) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is tert-butyl 2-but-3-enyl-2-(3-methoxy-3-oxopropyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-but-3-enyl-2-(3-methoxy-3-oxopropyl)piperidine-1-carboxylate
PubChem CID138963833
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Nametert-butyl 2-but-3-enyl-2-(3-methoxy-3-oxopropyl)piperidine-1-carboxylate
SMILESC=CCCC1(CCC(=O)OC)CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO4/c1-6-7-11-18(13-10-15(20)22-5)12-8-9-14-19(18)16(21)23-17(2,3)4/h6H,1,7-14H2,2-5H3
InChIKeyVJTURKVXJNYXED-UHFFFAOYSA-N
XLogP4.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.07
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 (2S)-2-[(2R)-1-methoxy-1-oxopent-4-en-2-yl]piperidine-1-carboxylate
CID 9994791
tert-butyl (2S)-2-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]piperidine-1-carboxylate
CID 10469921
1-Tert-butyl 2-methyl 2-(prop-2-en-1-yl)piperidine-1,2-dicarboxylate
CID 11022403
Methyl 4-(pent-4-en-1-yl)-1-(tert-butoxycarbonyl)piperidine-4-carboxylate
CID 11232181
Tert-butyl 3-ethenyl-4-(3-methoxy-3-oxopropyl)piperidine-1-carboxylate
CID 17900690
(3R,4R)-1-tert-butyloxycarbonyl-4-(2-methoxycarbonylethyl)-3-vinylpiperidine
CID 54031485
2-[2-[1-[(2-Methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]pent-4-enoic acid
CID 57055169
Tert-butyl 3-(1-methoxy-1-oxopent-4-en-2-yl)piperidine-1-carboxylate
CID 58913409
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
1-O-tert-butyl 4-O-ethyl 4-prop-2-enylpiperidine-1,4-dicarboxylate;2-ethylnonanoic acid
CID 69987011
(2R)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]pent-4-enoic acid
CID 70045734

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-but-3-enyl-2-(3-methoxy-3-oxopropyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-but-3-enyl-2-(3-methoxy-3-oxopropyl)piperidine-1-carboxylate (CID 138963833) is tert-butyl 2-but-3-enyl-2-(3-methoxy-3-oxopropyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-but-3-enyl-2-(3-methoxy-3-oxopropyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-but-3-enyl-2-(3-methoxy-3-oxopropyl)piperidine-1-carboxylate is C=CCCC1(CCC(=O)OC)CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-but-3-enyl-2-(3-methoxy-3-oxopropyl)piperidine-1-carboxylate?
The InChIKey is VJTURKVXJNYXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO4/c1-6-7-11-18(13-10-15(20)22-5)12-8-9-14-19(18)16(21)23-17(2,3)4/h6H,1,7-14H2,2-5H3.
What are the key properties of tert-butyl 2-but-3-enyl-2-(3-methoxy-3-oxopropyl)piperidine-1-carboxylate?
tert-butyl 2-but-3-enyl-2-(3-methoxy-3-oxopropyl)piperidine-1-carboxylate has a molecular weight of 325.45 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-but-3-enyl-2-(3-methoxy-3-oxopropyl)piperidine-1-carboxylate is sourced from PubChem (CID 138963833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).