tert-butyl 3-(dihydroxymethyl)-3-prop-2-enylpiperidine-1-carboxylate

C14H25NO4 — CID 129267525

IUPACtert-butyl 3-(dihydroxymethyl)-3-prop-2-enylpiperidine-1-carboxylate
SMILESC=CCC1(C(O)O)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H25NO4/c1-5-7-14(11(16)17)8-6-9-15(10-14)12(18)19-13(2,3)4/h5,11,16-17H,1,6-10H2,2-4H3
InChIKeyWKHADLWKJUTYCG-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.89
Rot. Bonds3

About tert-butyl 3-(dihydroxymethyl)-3-prop-2-enylpiperidine-1-carboxylate

tert-butyl 3-(dihydroxymethyl)-3-prop-2-enylpiperidine-1-carboxylate (PubChem CID 129267525) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is tert-butyl 3-(dihydroxymethyl)-3-prop-2-enylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(dihydroxymethyl)-3-prop-2-enylpiperidine-1-carboxylate
PubChem CID129267525
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Nametert-butyl 3-(dihydroxymethyl)-3-prop-2-enylpiperidine-1-carboxylate
SMILESC=CCC1(C(O)O)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H25NO4/c1-5-7-14(11(16)17)8-6-9-15(10-14)12(18)19-13(2,3)4/h5,11,16-17H,1,6-10H2,2-4H3
InChIKeyWKHADLWKJUTYCG-UHFFFAOYSA-N
XLogP1.89
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(dihydroxymethyl)-3-prop-2-enylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(dihydroxymethyl)-3-prop-2-enylpiperidine-1-carboxylate (CID 129267525) is tert-butyl 3-(dihydroxymethyl)-3-prop-2-enylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(dihydroxymethyl)-3-prop-2-enylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(dihydroxymethyl)-3-prop-2-enylpiperidine-1-carboxylate is C=CCC1(C(O)O)CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(dihydroxymethyl)-3-prop-2-enylpiperidine-1-carboxylate?
The InChIKey is WKHADLWKJUTYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-5-7-14(11(16)17)8-6-9-15(10-14)12(18)19-13(2,3)4/h5,11,16-17H,1,6-10H2,2-4H3.
What are the key properties of tert-butyl 3-(dihydroxymethyl)-3-prop-2-enylpiperidine-1-carboxylate?
tert-butyl 3-(dihydroxymethyl)-3-prop-2-enylpiperidine-1-carboxylate has a molecular weight of 271.36 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(dihydroxymethyl)-3-prop-2-enylpiperidine-1-carboxylate is sourced from PubChem (CID 129267525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).