tert-butyl (2R,4R)-4-(hydroxymethyl)-2-methyl-4-(2-methylprop-2-enyl)piperidine-1-carboxylate

C16H29NO3 — CID 165388882

IUPACtert-butyl (2R,4R)-4-(hydroxymethyl)-2-methyl-4-(2-methylprop-2-enyl)piperidine-1-carboxylate
SMILESC=C(C)C[C@@]1(CO)CCN(C(=O)OC(C)(C)C)[C@H](C)C1
InChIInChI=1S/C16H29NO3/c1-12(2)9-16(11-18)7-8-17(13(3)10-16)14(19)20-15(4,5)6/h13,18H,1,7-11H2,2-6H3/t13-,16+/m1/s1
InChIKeyWTFMVSIRYDFMFP-CJNGLKHVSA-N
MW283.41 g/mol
LogP3.35
Rot. Bonds3

About tert-butyl (2R,4R)-4-(hydroxymethyl)-2-methyl-4-(2-methylprop-2-enyl)piperidine-1-carboxylate

tert-butyl (2R,4R)-4-(hydroxymethyl)-2-methyl-4-(2-methylprop-2-enyl)piperidine-1-carboxylate (PubChem CID 165388882) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-(hydroxymethyl)-2-methyl-4-(2-methylprop-2-enyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-4-(hydroxymethyl)-2-methyl-4-(2-methylprop-2-enyl)piperidine-1-carboxylate
PubChem CID165388882
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Nametert-butyl (2R,4R)-4-(hydroxymethyl)-2-methyl-4-(2-methylprop-2-enyl)piperidine-1-carboxylate
SMILESC=C(C)C[C@@]1(CO)CCN(C(=O)OC(C)(C)C)[C@H](C)C1
InChIInChI=1S/C16H29NO3/c1-12(2)9-16(11-18)7-8-17(13(3)10-16)14(19)20-15(4,5)6/h13,18H,1,7-11H2,2-6H3/t13-,16+/m1/s1
InChIKeyWTFMVSIRYDFMFP-CJNGLKHVSA-N
XLogP3.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-4-(hydroxymethyl)-2-methyl-4-(2-methylprop-2-enyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-4-(hydroxymethyl)-2-methyl-4-(2-methylprop-2-enyl)piperidine-1-carboxylate (CID 165388882) is tert-butyl (2R,4R)-4-(hydroxymethyl)-2-methyl-4-(2-methylprop-2-enyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-4-(hydroxymethyl)-2-methyl-4-(2-methylprop-2-enyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-4-(hydroxymethyl)-2-methyl-4-(2-methylprop-2-enyl)piperidine-1-carboxylate is C=C(C)C[C@@]1(CO)CCN(C(=O)OC(C)(C)C)[C@H](C)C1.
What is the InChIKey of tert-butyl (2R,4R)-4-(hydroxymethyl)-2-methyl-4-(2-methylprop-2-enyl)piperidine-1-carboxylate?
The InChIKey is WTFMVSIRYDFMFP-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H29NO3/c1-12(2)9-16(11-18)7-8-17(13(3)10-16)14(19)20-15(4,5)6/h13,18H,1,7-11H2,2-6H3/t13-,16+/m1/s1.
What are the key properties of tert-butyl (2R,4R)-4-(hydroxymethyl)-2-methyl-4-(2-methylprop-2-enyl)piperidine-1-carboxylate?
tert-butyl (2R,4R)-4-(hydroxymethyl)-2-methyl-4-(2-methylprop-2-enyl)piperidine-1-carboxylate has a molecular weight of 283.41 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-4-(hydroxymethyl)-2-methyl-4-(2-methylprop-2-enyl)piperidine-1-carboxylate is sourced from PubChem (CID 165388882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).