tert-butyl (2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate

C15H28N2O2 — CID 20648583

IUPACtert-butyl (2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1CN1CCCC1
InChIInChI=1S/C15H28N2O2/c1-15(2,3)19-14(18)17-11-5-4-8-13(17)12-16-9-6-7-10-16/h13H,4-12H2,1-3H3/t13-/m0/s1
InChIKeyNWFLHTVADMKKEU-ZDUSSCGKSA-N
MW268.40 g/mol
LogP2.87
Rot. Bonds2

About tert-butyl (2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate

tert-butyl (2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate (PubChem CID 20648583) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is tert-butyl (2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate
PubChem CID20648583
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Nametert-butyl (2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1CN1CCCC1
InChIInChI=1S/C15H28N2O2/c1-15(2,3)19-14(18)17-11-5-4-8-13(17)12-16-9-6-7-10-16/h13H,4-12H2,1-3H3/t13-/m0/s1
InChIKeyNWFLHTVADMKKEU-ZDUSSCGKSA-N
XLogP2.87
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate (CID 20648583) is tert-butyl (2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1CN1CCCC1.
What is the InChIKey of tert-butyl (2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate?
The InChIKey is NWFLHTVADMKKEU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-15(2,3)19-14(18)17-11-5-4-8-13(17)12-16-9-6-7-10-16/h13H,4-12H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate?
tert-butyl (2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate has a molecular weight of 268.40 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate is sourced from PubChem (CID 20648583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).