tert-butyl 3-[[3-[(2-methylpiperidin-1-yl)methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate

C22H41N3O2 — CID 119032842

IUPACtert-butyl 3-[[3-[(2-methylpiperidin-1-yl)methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC1CCCCN1CC1CCCN(CC2CCN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C22H41N3O2/c1-18-8-5-6-12-24(18)16-19-9-7-11-23(14-19)15-20-10-13-25(17-20)21(26)27-22(2,3)4/h18-20H,5-17H2,1-4H3
InChIKeyQOXMHYKRVXBPOR-UHFFFAOYSA-N
MW379.59 g/mol
LogP3.83
Rot. Bonds4

About tert-butyl 3-[[3-[(2-methylpiperidin-1-yl)methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[3-[(2-methylpiperidin-1-yl)methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 119032842) has the molecular formula C22H41N3O2 and a molecular weight of 379.59 g/mol. Its IUPAC name is tert-butyl 3-[[3-[(2-methylpiperidin-1-yl)methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-[(2-methylpiperidin-1-yl)methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID119032842
Molecular FormulaC22H41N3O2
Molecular Weight379.59 g/mol
Exact Mass379.32
IUPAC Nametert-butyl 3-[[3-[(2-methylpiperidin-1-yl)methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC1CCCCN1CC1CCCN(CC2CCN(C(=O)OC(C)(C)C)C2)C1
InChIInChI=1S/C22H41N3O2/c1-18-8-5-6-12-24(18)16-19-9-7-11-23(14-19)15-20-10-13-25(17-20)21(26)27-22(2,3)4/h18-20H,5-17H2,1-4H3
InChIKeyQOXMHYKRVXBPOR-UHFFFAOYSA-N
XLogP3.83
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.59
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-[(2-methylpiperidin-1-yl)methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[3-[(2-methylpiperidin-1-yl)methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate (CID 119032842) is tert-butyl 3-[[3-[(2-methylpiperidin-1-yl)methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-[(2-methylpiperidin-1-yl)methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-[(2-methylpiperidin-1-yl)methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate is CC1CCCCN1CC1CCCN(CC2CCN(C(=O)OC(C)(C)C)C2)C1.
What is the InChIKey of tert-butyl 3-[[3-[(2-methylpiperidin-1-yl)methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is QOXMHYKRVXBPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N3O2/c1-18-8-5-6-12-24(18)16-19-9-7-11-23(14-19)15-20-10-13-25(17-20)21(26)27-22(2,3)4/h18-20H,5-17H2,1-4H3.
What are the key properties of tert-butyl 3-[[3-[(2-methylpiperidin-1-yl)methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[3-[(2-methylpiperidin-1-yl)methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 379.59 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-[(2-methylpiperidin-1-yl)methyl]piperidin-1-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 119032842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).