tert-butyl (3R)-4-methylidene-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate

C17H29NO4 — CID 124567228

IUPACtert-butyl (3R)-4-methylidene-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
SMILESC=C1CCN(C(=O)OC(C)(C)C)C[C@@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO4/c1-12-8-9-18(15(20)22-17(5,6)7)11-13(12)10-14(19)21-16(2,3)4/h13H,1,8-11H2,2-7H3/t13-/m0/s1
InChIKeyFHFXCYBWDMAFRA-ZDUSSCGKSA-N
MW311.42 g/mol
LogP3.53
Rot. Bonds2

About tert-butyl (3R)-4-methylidene-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate

tert-butyl (3R)-4-methylidene-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 124567228) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is tert-butyl (3R)-4-methylidene-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-methylidene-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
PubChem CID124567228
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Nametert-butyl (3R)-4-methylidene-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
SMILESC=C1CCN(C(=O)OC(C)(C)C)C[C@@H]1CC(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO4/c1-12-8-9-18(15(20)22-17(5,6)7)11-13(12)10-14(19)21-16(2,3)4/h13H,1,8-11H2,2-7H3/t13-/m0/s1
InChIKeyFHFXCYBWDMAFRA-ZDUSSCGKSA-N
XLogP3.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
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 4-methylidene-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 67336373
tert-butyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxopiperidine-1-carboxylate
CID 67334474
(carboxyamino)-[(3S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]carbamic acid
CID 174813747
tert-butyl 4-oxo-3-propylpiperidine-1-carboxylate
CID 57376569
tert-butyl 3-(2-hydroxy-2-methylpropyl)-4-oxopiperidine-1-carboxylate
CID 114451413
tert-butyl 3-(3-methylbut-3-enyl)-4-oxopiperidine-1-carboxylate
CID 114473100
tert-butyl 4-methylidenepiperidine-1-carboxylate
CID 2756808
tert-butyl 3-(3-methylbutyl)-4-oxopiperidine-1-carboxylate
CID 114451438
tert-butyl 4-oxo-3-(3,3,3-trifluoropropyl)piperidine-1-carboxylate
CID 114451458
tert-butyl 3-[(E)-but-2-enyl]-4-oxopiperidine-1-carboxylate
CID 114451401
tert-butyl 3-(cyclobutylmethyl)-4-oxopiperidine-1-carboxylate
CID 114451411
tert-butyl 4-oxo-3-pent-4-enylpiperidine-1-carboxylate
CID 114451440

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-methylidene-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-methylidene-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate (CID 124567228) is tert-butyl (3R)-4-methylidene-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-methylidene-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-methylidene-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate is C=C1CCN(C(=O)OC(C)(C)C)C[C@@H]1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R)-4-methylidene-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is FHFXCYBWDMAFRA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H29NO4/c1-12-8-9-18(15(20)22-17(5,6)7)11-13(12)10-14(19)21-16(2,3)4/h13H,1,8-11H2,2-7H3/t13-/m0/s1.
What are the key properties of tert-butyl (3R)-4-methylidene-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl (3R)-4-methylidene-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 311.42 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-methylidene-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 124567228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).