tert-butyl (3S)-3-(prop-2-enoxymethyl)piperidine-1-carboxylate

C14H25NO3 — CID 89323533

IUPACtert-butyl (3S)-3-(prop-2-enoxymethyl)piperidine-1-carboxylate
SMILESC=CCOC[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H25NO3/c1-5-9-17-11-12-7-6-8-15(10-12)13(16)18-14(2,3)4/h5,12H,1,6-11H2,2-4H3/t12-/m0/s1
InChIKeyFJDRBFGOAAYOSF-LBPRGKRZSA-N
MW255.36 g/mol
LogP2.84
Rot. Bonds4

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

tert-butyl (3S)-3-(prop-2-enoxymethyl)piperidine-1-carboxylate (PubChem CID 89323533) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is tert-butyl (3S)-3-(prop-2-enoxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(prop-2-enoxymethyl)piperidine-1-carboxylate
PubChem CID89323533
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Nametert-butyl (3S)-3-(prop-2-enoxymethyl)piperidine-1-carboxylate
SMILESC=CCOC[C@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H25NO3/c1-5-9-17-11-12-7-6-8-15(10-12)13(16)18-14(2,3)4/h5,12H,1,6-11H2,2-4H3/t12-/m0/s1
InChIKeyFJDRBFGOAAYOSF-LBPRGKRZSA-N
XLogP2.84
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-but-3-enylpiperidine-1-carboxylate
CID 124585421
tert-butyl 3-[(2-methylpropan-2-yl)oxymethyl]piperidine-1-carboxylate
CID 118163740
tert-butyl 3-[(3-methoxy-3-oxopropoxy)methyl]piperidine-1-carboxylate
CID 83211000
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
tert-butyl 3-[(2,3-diamino-3-oxopropoxy)methyl]piperidine-1-carboxylate
CID 83211375
tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22647269
tert-butyl 3-(2-hydroxypropyl)piperidine-1-carboxylate
CID 69161841
tert-butyl (3S,5R)-3-(methoxymethoxy)-5-(prop-2-enoxymethyl)piperidine-1-carboxylate
CID 177330558
tert-butyl 3-[(3-ethoxy-3-oxopropoxy)methyl]piperidine-1-carboxylate
CID 54043690
tert-butyl 3-prop-2-enylpyrrolidine-1-carboxylate
CID 129095066
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid
CID 4115028
tert-butyl (3S)-3-[dideuterio(hydroxy)methyl]piperidine-1-carboxylate
CID 151334292

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(prop-2-enoxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(prop-2-enoxymethyl)piperidine-1-carboxylate (CID 89323533) is tert-butyl (3S)-3-(prop-2-enoxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(prop-2-enoxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(prop-2-enoxymethyl)piperidine-1-carboxylate is C=CCOC[C@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-(prop-2-enoxymethyl)piperidine-1-carboxylate?
The InChIKey is FJDRBFGOAAYOSF-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H25NO3/c1-5-9-17-11-12-7-6-8-15(10-12)13(16)18-14(2,3)4/h5,12H,1,6-11H2,2-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(prop-2-enoxymethyl)piperidine-1-carboxylate?
tert-butyl (3S)-3-(prop-2-enoxymethyl)piperidine-1-carboxylate has a molecular weight of 255.36 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(prop-2-enoxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 89323533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).