tert-butyl (3S,4R)-4-hydroxy-3-methyl-4-prop-2-enylpiperidine-1-carboxylate

C14H25NO3 — CID 178185709

IUPACtert-butyl (3S,4R)-4-hydroxy-3-methyl-4-prop-2-enylpiperidine-1-carboxylate
SMILESC=CC[C@@]1(O)CCN(C(=O)OC(C)(C)C)C[C@@H]1C
InChIInChI=1S/C14H25NO3/c1-6-7-14(17)8-9-15(10-11(14)2)12(16)18-13(3,4)5/h6,11,17H,1,7-10H2,2-5H3/t11-,14+/m0/s1
InChIKeyWWVHBFDZWQMLLY-SMDDNHRTSA-N
MW255.36 g/mol
LogP2.57
Rot. Bonds2

About tert-butyl (3S,4R)-4-hydroxy-3-methyl-4-prop-2-enylpiperidine-1-carboxylate

tert-butyl (3S,4R)-4-hydroxy-3-methyl-4-prop-2-enylpiperidine-1-carboxylate (PubChem CID 178185709) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-hydroxy-3-methyl-4-prop-2-enylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-4-hydroxy-3-methyl-4-prop-2-enylpiperidine-1-carboxylate
PubChem CID178185709
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Nametert-butyl (3S,4R)-4-hydroxy-3-methyl-4-prop-2-enylpiperidine-1-carboxylate
SMILESC=CC[C@@]1(O)CCN(C(=O)OC(C)(C)C)C[C@@H]1C
InChIInChI=1S/C14H25NO3/c1-6-7-14(17)8-9-15(10-11(14)2)12(16)18-13(3,4)5/h6,11,17H,1,7-10H2,2-5H3/t11-,14+/m0/s1
InChIKeyWWVHBFDZWQMLLY-SMDDNHRTSA-N
XLogP2.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Vinyl-piperidine-1-carboxylic acid tert-butyl ester
CID 9990740
tert-Butyl 4-ethenylpiperidine-1-carboxylate
CID 10910832
tert-Butyl 4-hydroxy-4-(prop-1-en-2-yl)piperidine-1-carboxylate
CID 53426744
Tert-butyl 4-(1-fluoroprop-2-enyl)piperidine-1-carboxylate
CID 138974662
Tert-butyl 4-hydroxy-4-vinylpiperidine-1-carboxylate
CID 12148215
Tert-butyl 4-allyl-4-hydroxypiperidine-1-carboxylate
CID 21955339
t-Butyl 3-allyl-4-hydroxypiperidine-1-carboxylate
CID 59827061
Tert-butyl 4-hydroxy-4-(4,4,4-trifluorobut-2-enyl)piperidine-1-carboxylate
CID 173550906
tert-Butyl 4-(prop-2-en-1-yl)piperidine-1-carboxylate
CID 11117722
t-Butyl (3r,4s)-3-allyl-4-hydroxypiperidine-1-carboxylate
CID 129759630
tert-butyl 4-[(1R)-1-hydroxybut-3-enyl]piperidine-1-carboxylate
CID 146167468
tert-butyl 4-[(1R,2S)-1-hydroxy-2-methylbut-3-enyl]piperidine-1-carboxylate
CID 164669586

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-4-hydroxy-3-methyl-4-prop-2-enylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-4-hydroxy-3-methyl-4-prop-2-enylpiperidine-1-carboxylate (CID 178185709) is tert-butyl (3S,4R)-4-hydroxy-3-methyl-4-prop-2-enylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-4-hydroxy-3-methyl-4-prop-2-enylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-4-hydroxy-3-methyl-4-prop-2-enylpiperidine-1-carboxylate is C=CC[C@@]1(O)CCN(C(=O)OC(C)(C)C)C[C@@H]1C.
What is the InChIKey of tert-butyl (3S,4R)-4-hydroxy-3-methyl-4-prop-2-enylpiperidine-1-carboxylate?
The InChIKey is WWVHBFDZWQMLLY-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H25NO3/c1-6-7-14(17)8-9-15(10-11(14)2)12(16)18-13(3,4)5/h6,11,17H,1,7-10H2,2-5H3/t11-,14+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-4-hydroxy-3-methyl-4-prop-2-enylpiperidine-1-carboxylate?
tert-butyl (3S,4R)-4-hydroxy-3-methyl-4-prop-2-enylpiperidine-1-carboxylate has a molecular weight of 255.36 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-4-hydroxy-3-methyl-4-prop-2-enylpiperidine-1-carboxylate is sourced from PubChem (CID 178185709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).