tert-butyl 4-[[(2S)-2-carbamoylpiperidin-1-yl]methyl]piperidine-1-carboxylate

C17H31N3O3 — CID 95284845

IUPACtert-butyl 4-[[(2S)-2-carbamoylpiperidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2CCCC[C@H]2C(N)=O)CC1
InChIInChI=1S/C17H31N3O3/c1-17(2,3)23-16(22)19-10-7-13(8-11-19)12-20-9-5-4-6-14(20)15(18)21/h13-14H,4-12H2,1-3H3,(H2,18,21)/t14-/m0/s1
InChIKeyJLMYQNKKAMEEOB-AWEZNQCLSA-N
MW325.45 g/mol
LogP1.97
Rot. Bonds3

About tert-butyl 4-[[(2S)-2-carbamoylpiperidin-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[(2S)-2-carbamoylpiperidin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 95284845) has the molecular formula C17H31N3O3 and a molecular weight of 325.45 g/mol. Its IUPAC name is tert-butyl 4-[[(2S)-2-carbamoylpiperidin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2S)-2-carbamoylpiperidin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID95284845
Molecular FormulaC17H31N3O3
Molecular Weight325.45 g/mol
Exact Mass325.24
IUPAC Nametert-butyl 4-[[(2S)-2-carbamoylpiperidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2CCCC[C@H]2C(N)=O)CC1
InChIInChI=1S/C17H31N3O3/c1-17(2,3)23-16(22)19-10-7-13(8-11-19)12-20-9-5-4-6-14(20)15(18)21/h13-14H,4-12H2,1-3H3,(H2,18,21)/t14-/m0/s1
InChIKeyJLMYQNKKAMEEOB-AWEZNQCLSA-N
XLogP1.97
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2S)-2-carbamoylpiperidin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2S)-2-carbamoylpiperidin-1-yl]methyl]piperidine-1-carboxylate (CID 95284845) is tert-butyl 4-[[(2S)-2-carbamoylpiperidin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2S)-2-carbamoylpiperidin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2S)-2-carbamoylpiperidin-1-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN2CCCC[C@H]2C(N)=O)CC1.
What is the InChIKey of tert-butyl 4-[[(2S)-2-carbamoylpiperidin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is JLMYQNKKAMEEOB-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H31N3O3/c1-17(2,3)23-16(22)19-10-7-13(8-11-19)12-20-9-5-4-6-14(20)15(18)21/h13-14H,4-12H2,1-3H3,(H2,18,21)/t14-/m0/s1.
What are the key properties of tert-butyl 4-[[(2S)-2-carbamoylpiperidin-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[(2S)-2-carbamoylpiperidin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 325.45 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2S)-2-carbamoylpiperidin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 95284845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).