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

C17H29NO4 — CID 67336374

IUPACtert-butyl (3S)-4-methylidene-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)C[C@@H]1CN(CCC1=C)C(=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-/m1/s1
InChIKeyFHFXCYBWDMAFRA-CYBMUJFWSA-N
MW311.40 g/mol
LogP2.50
Rot. Bonds6

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

tert-butyl (3S)-4-methylidene-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 67336374) has the molecular formula C17H29NO4 and a molecular weight of 311.40 g/mol. Its IUPAC name is tert-butyl (3S)-4-methylidene-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-methylidene-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
PubChem CID67336374
Molecular FormulaC17H29NO4
Molecular Weight311.40 g/mol
Exact Mass311.21
IUPAC Nametert-butyl (3S)-4-methylidene-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)C[C@@H]1CN(CCC1=C)C(=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-/m1/s1
InChIKeyFHFXCYBWDMAFRA-CYBMUJFWSA-N
XLogP2.50
TPSA55.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity443

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-methylidene-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-methylidene-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate (CID 67336374) is tert-butyl (3S)-4-methylidene-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-methylidene-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-methylidene-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)C[C@@H]1CN(CCC1=C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-4-methylidene-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is FHFXCYBWDMAFRA-CYBMUJFWSA-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-/m1/s1.
What are the key properties of tert-butyl (3S)-4-methylidene-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl (3S)-4-methylidene-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 311.40 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-methylidene-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 67336374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).