tert-butyl (2S,4S)-1,2-dimethylpiperidine-4-carboxylate;propane

C15H31NO2 — CID 177325275

IUPACtert-butyl (2S,4S)-1,2-dimethylpiperidine-4-carboxylate;propane
SMILESCCC.C[C@H]1C[C@@H](C(=O)OC(C)(C)C)CCN1C
InChIInChI=1S/C12H23NO2.C3H8/c1-9-8-10(6-7-13(9)5)11(14)15-12(2,3)4;1-3-2/h9-10H,6-8H2,1-5H3;3H2,1-2H3/t9-,10-;/m0./s1
InChIKeyDFFHTTBWXRZWJX-IYPAPVHQSA-N
MW257.42 g/mol
LogP3.47
Rot. Bonds1

About tert-butyl (2S,4S)-1,2-dimethylpiperidine-4-carboxylate;propane

tert-butyl (2S,4S)-1,2-dimethylpiperidine-4-carboxylate;propane (PubChem CID 177325275) has the molecular formula C15H31NO2 and a molecular weight of 257.42 g/mol. Its IUPAC name is tert-butyl (2S,4S)-1,2-dimethylpiperidine-4-carboxylate;propane.

Molecular Properties

Compound Nametert-butyl (2S,4S)-1,2-dimethylpiperidine-4-carboxylate;propane
PubChem CID177325275
Molecular FormulaC15H31NO2
Molecular Weight257.42 g/mol
Exact Mass257.24
IUPAC Nametert-butyl (2S,4S)-1,2-dimethylpiperidine-4-carboxylate;propane
SMILESCCC.C[C@H]1C[C@@H](C(=O)OC(C)(C)C)CCN1C
InChIInChI=1S/C12H23NO2.C3H8/c1-9-8-10(6-7-13(9)5)11(14)15-12(2,3)4;1-3-2/h9-10H,6-8H2,1-5H3;3H2,1-2H3/t9-,10-;/m0./s1
InChIKeyDFFHTTBWXRZWJX-IYPAPVHQSA-N
XLogP3.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-1,2-dimethylpiperidine-4-carboxylate;propane?
The IUPAC name of tert-butyl (2S,4S)-1,2-dimethylpiperidine-4-carboxylate;propane (CID 177325275) is tert-butyl (2S,4S)-1,2-dimethylpiperidine-4-carboxylate;propane.
What is the SMILES notation for tert-butyl (2S,4S)-1,2-dimethylpiperidine-4-carboxylate;propane?
The canonical SMILES for tert-butyl (2S,4S)-1,2-dimethylpiperidine-4-carboxylate;propane is CCC.C[C@H]1C[C@@H](C(=O)OC(C)(C)C)CCN1C.
What is the InChIKey of tert-butyl (2S,4S)-1,2-dimethylpiperidine-4-carboxylate;propane?
The InChIKey is DFFHTTBWXRZWJX-IYPAPVHQSA-N. The full InChI is InChI=1S/C12H23NO2.C3H8/c1-9-8-10(6-7-13(9)5)11(14)15-12(2,3)4;1-3-2/h9-10H,6-8H2,1-5H3;3H2,1-2H3/t9-,10-;/m0./s1.
What are the key properties of tert-butyl (2S,4S)-1,2-dimethylpiperidine-4-carboxylate;propane?
tert-butyl (2S,4S)-1,2-dimethylpiperidine-4-carboxylate;propane has a molecular weight of 257.42 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-1,2-dimethylpiperidine-4-carboxylate;propane is sourced from PubChem (CID 177325275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).