tert-butyl 3-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate

C16H31N3O2 — CID 66755115

IUPACtert-butyl 3-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCN1CCC(NCC2CCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C16H31N3O2/c1-16(2,3)21-15(20)19-10-5-13(12-19)11-17-14-6-8-18(4)9-7-14/h13-14,17H,5-12H2,1-4H3
InChIKeyKJMWLTPQLJXQDX-UHFFFAOYSA-N
MW297.44 g/mol
LogP1.93
Rot. Bonds3

About tert-butyl 3-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 66755115) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is tert-butyl 3-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID66755115
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Nametert-butyl 3-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCN1CCC(NCC2CCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C16H31N3O2/c1-16(2,3)21-15(20)19-10-5-13(12-19)11-17-14-6-8-18(4)9-7-14/h13-14,17H,5-12H2,1-4H3
InChIKeyKJMWLTPQLJXQDX-UHFFFAOYSA-N
XLogP1.93
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate (CID 66755115) is tert-butyl 3-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate is CN1CCC(NCC2CCN(C(=O)OC(C)(C)C)C2)CC1.
What is the InChIKey of tert-butyl 3-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is KJMWLTPQLJXQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-16(2,3)21-15(20)19-10-5-13(12-19)11-17-14-6-8-18(4)9-7-14/h13-14,17H,5-12H2,1-4H3.
What are the key properties of tert-butyl 3-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 297.44 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66755115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).