tert-butyl (3S)-3-prop-2-enoyloxypiperidine-1-carboxylate

C13H21NO4 — CID 163505560

IUPACtert-butyl (3S)-3-prop-2-enoyloxypiperidine-1-carboxylate
SMILESC=CC(=O)O[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO4/c1-5-11(15)17-10-7-6-8-14(9-10)12(16)18-13(2,3)4/h5,10H,1,6-9H2,2-4H3/t10-/m0/s1
InChIKeyCYGURTMABYVCLY-JTQLQIEISA-N
MW255.31 g/mol
LogP2.12
Rot. Bonds2

About tert-butyl (3S)-3-prop-2-enoyloxypiperidine-1-carboxylate

tert-butyl (3S)-3-prop-2-enoyloxypiperidine-1-carboxylate (PubChem CID 163505560) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is tert-butyl (3S)-3-prop-2-enoyloxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-prop-2-enoyloxypiperidine-1-carboxylate
PubChem CID163505560
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nametert-butyl (3S)-3-prop-2-enoyloxypiperidine-1-carboxylate
SMILESC=CC(=O)O[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO4/c1-5-11(15)17-10-7-6-8-14(9-10)12(16)18-13(2,3)4/h5,10H,1,6-9H2,2-4H3/t10-/m0/s1
InChIKeyCYGURTMABYVCLY-JTQLQIEISA-N
XLogP2.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-3-prop-2-enoyloxypiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-acetyloxyazepane-1-carboxylate
CID 162415739
tert-butyl 3-(methylideneamino)oxypiperidine-1-carboxylate
CID 88575354
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid
CID 154710918
tert-butyl (3R)-3-acetyloxypyrrolidine-1-carboxylate
CID 13466617
tert-butyl (3R)-3-(trifluoromethoxy)piperidine-1-carboxylate
CID 97109495
tert-butyl (3R)-3-carbonochloridoyloxypyrrolidine-1-carboxylate
CID 124584355
tert-butyl 3-prop-2-enoxypyrrolidine-1-carboxylate;ethane
CID 145330639
tert-butyl 3-[tert-butyl(dimethyl)silyl]oxypiperidine-1-carboxylate
CID 174041768
tert-butyl (3R)-3-hydroperoxypyrrolidine-1-carboxylate
CID 146427923
tert-butyl 3-(2-aminoethoxy)piperidine-1-carboxylate
CID 66563853
tert-butyl 3-(2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 68596422
tert-butyl (3R)-3-but-3-enylpiperidine-1-carboxylate
CID 124585421

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-prop-2-enoyloxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-prop-2-enoyloxypiperidine-1-carboxylate (CID 163505560) is tert-butyl (3S)-3-prop-2-enoyloxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-prop-2-enoyloxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-prop-2-enoyloxypiperidine-1-carboxylate is C=CC(=O)O[C@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-prop-2-enoyloxypiperidine-1-carboxylate?
The InChIKey is CYGURTMABYVCLY-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21NO4/c1-5-11(15)17-10-7-6-8-14(9-10)12(16)18-13(2,3)4/h5,10H,1,6-9H2,2-4H3/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-3-prop-2-enoyloxypiperidine-1-carboxylate?
tert-butyl (3S)-3-prop-2-enoyloxypiperidine-1-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-prop-2-enoyloxypiperidine-1-carboxylate is sourced from PubChem (CID 163505560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).