tert-butyl 4-hydroxy-4-methyl-2-(2-methylidenebut-3-enyl)piperidine-1-carboxylate

C16H27NO3 — CID 123485732

IUPACtert-butyl 4-hydroxy-4-methyl-2-(2-methylidenebut-3-enyl)piperidine-1-carboxylate
SMILESC=CC(=C)CC1CC(C)(O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO3/c1-7-12(2)10-13-11-16(6,19)8-9-17(13)14(18)20-15(3,4)5/h7,13,19H,1-2,8-11H2,3-6H3
InChIKeyRFSOWXRVSQJIEH-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.27
Rot. Bonds3

About tert-butyl 4-hydroxy-4-methyl-2-(2-methylidenebut-3-enyl)piperidine-1-carboxylate

tert-butyl 4-hydroxy-4-methyl-2-(2-methylidenebut-3-enyl)piperidine-1-carboxylate (PubChem CID 123485732) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-4-methyl-2-(2-methylidenebut-3-enyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-4-methyl-2-(2-methylidenebut-3-enyl)piperidine-1-carboxylate
PubChem CID123485732
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Nametert-butyl 4-hydroxy-4-methyl-2-(2-methylidenebut-3-enyl)piperidine-1-carboxylate
SMILESC=CC(=C)CC1CC(C)(O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO3/c1-7-12(2)10-13-11-16(6,19)8-9-17(13)14(18)20-15(3,4)5/h7,13,19H,1-2,8-11H2,3-6H3
InChIKeyRFSOWXRVSQJIEH-UHFFFAOYSA-N
XLogP3.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 4-(but-3-enyl)-4-hydroxypiperidine-1-carboxylate
CID 22975820
Tert-butyl 4-allyl-4-hydroxy-2-methyl-piperidine-1-carboxylate
CID 68379049
tert-butyl (4S)-4-hydroxy-2-methyl-4-prop-2-enylpiperidine-1-carboxylate
CID 68379050
(2S)-Tert-butyl 4-allyl-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 68379051
4-But-3-enyl-2-tert-butyl-4-hydroxypiperidine-1-carboxylic acid
CID 90418942
4-Acetyloxy-4-but-3-enyl-2-tert-butylpiperidine-1-carboxylic acid
CID 90419164
Tert-butyl 4-hydroxy-4-methyl-2-(2-methylidenebutyl)piperidine-1-carboxylate
CID 123712413
Tert-butyl 3-hydroxy-3-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 139971876
Tert-butyl 4-hydroxy-4-pent-4-enylpiperidine-1-carboxylate
CID 176766440
Tert-butyl 2-but-3-enyl-2-hydroxy-6-azaspiro[3.5]nonane-6-carboxylate
CID 177329849
2-Tert-butyl-4-hydroxy-4-prop-2-enylpiperidine-1-carboxylic acid
CID 177740157
tert-butyl (2S,3R,6S)-3-butyl-2-(hydroxymethyl)-6-prop-2-enylpiperidine-1-carboxylate
CID 12177412

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-4-methyl-2-(2-methylidenebut-3-enyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-4-methyl-2-(2-methylidenebut-3-enyl)piperidine-1-carboxylate (CID 123485732) is tert-butyl 4-hydroxy-4-methyl-2-(2-methylidenebut-3-enyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-4-methyl-2-(2-methylidenebut-3-enyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-4-methyl-2-(2-methylidenebut-3-enyl)piperidine-1-carboxylate is C=CC(=C)CC1CC(C)(O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-hydroxy-4-methyl-2-(2-methylidenebut-3-enyl)piperidine-1-carboxylate?
The InChIKey is RFSOWXRVSQJIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-7-12(2)10-13-11-16(6,19)8-9-17(13)14(18)20-15(3,4)5/h7,13,19H,1-2,8-11H2,3-6H3.
What are the key properties of tert-butyl 4-hydroxy-4-methyl-2-(2-methylidenebut-3-enyl)piperidine-1-carboxylate?
tert-butyl 4-hydroxy-4-methyl-2-(2-methylidenebut-3-enyl)piperidine-1-carboxylate has a molecular weight of 281.40 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-4-methyl-2-(2-methylidenebut-3-enyl)piperidine-1-carboxylate is sourced from PubChem (CID 123485732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).