tert-butyl (3S)-3-[(1-methylpiperidin-4-yl)amino]piperidine-1-carboxylate

C16H31N3O2 — CID 59437033

IUPACtert-butyl (3S)-3-[(1-methylpiperidin-4-yl)amino]piperidine-1-carboxylate
SMILESCN1CCC(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C16H31N3O2/c1-16(2,3)21-15(20)19-9-5-6-14(12-19)17-13-7-10-18(4)11-8-13/h13-14,17H,5-12H2,1-4H3/t14-/m0/s1
InChIKeyDXJVAKPDZSDAPM-AWEZNQCLSA-N
MW297.44 g/mol
LogP2.07
Rot. Bonds2

About tert-butyl (3S)-3-[(1-methylpiperidin-4-yl)amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[(1-methylpiperidin-4-yl)amino]piperidine-1-carboxylate (PubChem CID 59437033) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(1-methylpiperidin-4-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(1-methylpiperidin-4-yl)amino]piperidine-1-carboxylate
PubChem CID59437033
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Nametert-butyl (3S)-3-[(1-methylpiperidin-4-yl)amino]piperidine-1-carboxylate
SMILESCN1CCC(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C16H31N3O2/c1-16(2,3)21-15(20)19-9-5-6-14(12-19)17-13-7-10-18(4)11-8-13/h13-14,17H,5-12H2,1-4H3/t14-/m0/s1
InChIKeyDXJVAKPDZSDAPM-AWEZNQCLSA-N
XLogP2.07
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(1-methylpiperidin-4-yl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(1-methylpiperidin-4-yl)amino]piperidine-1-carboxylate (CID 59437033) is tert-butyl (3S)-3-[(1-methylpiperidin-4-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(1-methylpiperidin-4-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(1-methylpiperidin-4-yl)amino]piperidine-1-carboxylate is CN1CCC(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)CC1.
What is the InChIKey of tert-butyl (3S)-3-[(1-methylpiperidin-4-yl)amino]piperidine-1-carboxylate?
The InChIKey is DXJVAKPDZSDAPM-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-16(2,3)21-15(20)19-9-5-6-14(12-19)17-13-7-10-18(4)11-8-13/h13-14,17H,5-12H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(1-methylpiperidin-4-yl)amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(1-methylpiperidin-4-yl)amino]piperidine-1-carboxylate has a molecular weight of 297.44 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(1-methylpiperidin-4-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 59437033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).