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

C16H27NO5 — CID 67334474

IUPACtert-butyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)C[C@H]1CN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C16H27NO5/c1-15(2,3)21-13(19)9-11-10-17(8-7-12(11)18)14(20)22-16(4,5)6/h11H,7-10H2,1-6H3/t11-/m0/s1
InChIKeyALIVCUSTZCGWKQ-NSHDSACASA-N
MW313.39 g/mol
LogP2.54
Rot. Bonds2

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

tert-butyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxopiperidine-1-carboxylate (PubChem CID 67334474) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is tert-butyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxopiperidine-1-carboxylate
PubChem CID67334474
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Nametert-butyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)C[C@H]1CN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C16H27NO5/c1-15(2,3)21-13(19)9-11-10-17(8-7-12(11)18)14(20)22-16(4,5)6/h11H,7-10H2,1-6H3/t11-/m0/s1
InChIKeyALIVCUSTZCGWKQ-NSHDSACASA-N
XLogP2.54
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxopiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-4-methylidene-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 124567228
tert-butyl 4-methylidene-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 67336373
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-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 3-(3-methylbut-3-enyl)-4-oxopiperidine-1-carboxylate
CID 114473100
tert-butyl 3-(3-hydroxy-2-methylpropyl)-4-oxopiperidine-1-carboxylate
CID 114451390
tert-butyl 3-[2-(2,6-difluorophenyl)-2-oxoethyl]-4-oxopiperidine-1-carboxylate
CID 121369143
tert-butyl 4-oxo-3-(2-propoxyethyl)piperidine-1-carboxylate
CID 106454396

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxopiperidine-1-carboxylate (CID 67334474) is tert-butyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxopiperidine-1-carboxylate is CC(C)(C)OC(=O)C[C@H]1CN(C(=O)OC(C)(C)C)CCC1=O.
What is the InChIKey of tert-butyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxopiperidine-1-carboxylate?
The InChIKey is ALIVCUSTZCGWKQ-NSHDSACASA-N. The full InChI is InChI=1S/C16H27NO5/c1-15(2,3)21-13(19)9-11-10-17(8-7-12(11)18)14(20)22-16(4,5)6/h11H,7-10H2,1-6H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxopiperidine-1-carboxylate?
tert-butyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxopiperidine-1-carboxylate has a molecular weight of 313.39 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 67334474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).