tert-butyl 4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate;4-(pyrrolidin-1-ylmethyl)piperidine;dihydrochloride

C25H50Cl2N4O2 — CID 159821734

IUPACtert-butyl 4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate;4-(pyrrolidin-1-ylmethyl)piperidine;dihydrochloride
SMILESC1CCN(CC2CCNCC2)C1.CC(C)(C)OC(=O)N1CCC(CN2CCCC2)CC1.Cl.Cl
InChIInChI=1S/C15H28N2O2.C10H20N2.2ClH/c1-15(2,3)19-14(18)17-10-6-13(7-11-17)12-16-8-4-5-9-16;1-2-8-12(7-1)9-10-3-5-11-6-4-10;;/h13H,4-12H2,1-3H3;10-11H,1-9H2;2*1H
InChIKeyPZHKBBXMIFXATL-UHFFFAOYSA-N
MW509.61 g/mol
LogP4.65
Rot. Bonds4

About tert-butyl 4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate;4-(pyrrolidin-1-ylmethyl)piperidine;dihydrochloride

tert-butyl 4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate;4-(pyrrolidin-1-ylmethyl)piperidine;dihydrochloride (PubChem CID 159821734) has the molecular formula C25H50Cl2N4O2 and a molecular weight of 509.61 g/mol. Its IUPAC name is tert-butyl 4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate;4-(pyrrolidin-1-ylmethyl)piperidine;dihydrochloride.

Molecular Properties

Compound Nametert-butyl 4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate;4-(pyrrolidin-1-ylmethyl)piperidine;dihydrochloride
PubChem CID159821734
Molecular FormulaC25H50Cl2N4O2
Molecular Weight509.61 g/mol
Exact Mass508.33
IUPAC Nametert-butyl 4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate;4-(pyrrolidin-1-ylmethyl)piperidine;dihydrochloride
SMILESC1CCN(CC2CCNCC2)C1.CC(C)(C)OC(=O)N1CCC(CN2CCCC2)CC1.Cl.Cl
InChIInChI=1S/C15H28N2O2.C10H20N2.2ClH/c1-15(2,3)19-14(18)17-10-6-13(7-11-17)12-16-8-4-5-9-16;1-2-8-12(7-1)9-10-3-5-11-6-4-10;;/h13H,4-12H2,1-3H3;10-11H,1-9H2;2*1H
InChIKeyPZHKBBXMIFXATL-UHFFFAOYSA-N
XLogP4.65
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 139906674
Tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]butyl]amino]methyl]piperidine-1-carboxylate
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CID 141950004
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CID 143988709
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CID 159228415
Tert-butyl 3-methyl-4-pyrrolidin-1-ylpiperidine-1-carboxylate;3-methyl-4-pyrrolidin-1-ylpiperidine;hydrochloride
CID 159669505
Tert-butyl 3-ethylpyrrolidine-1-carboxylate;4-butylpiperidine;tert-butyl 3-propylpiperidine-1-carboxylate;tert-butyl 3-propylpyrrolidine-1-carboxylate
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Tert-butyl 4-ethylpiperidine-1-carboxylate;4-ethylpiperidine;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate;4-(pyrrolidin-1-ylmethyl)piperidine;dihydrochloride?
The IUPAC name of tert-butyl 4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate;4-(pyrrolidin-1-ylmethyl)piperidine;dihydrochloride (CID 159821734) is tert-butyl 4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate;4-(pyrrolidin-1-ylmethyl)piperidine;dihydrochloride.
What is the SMILES notation for tert-butyl 4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate;4-(pyrrolidin-1-ylmethyl)piperidine;dihydrochloride?
The canonical SMILES for tert-butyl 4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate;4-(pyrrolidin-1-ylmethyl)piperidine;dihydrochloride is C1CCN(CC2CCNCC2)C1.CC(C)(C)OC(=O)N1CCC(CN2CCCC2)CC1.Cl.Cl.
What is the InChIKey of tert-butyl 4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate;4-(pyrrolidin-1-ylmethyl)piperidine;dihydrochloride?
The InChIKey is PZHKBBXMIFXATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2.C10H20N2.2ClH/c1-15(2,3)19-14(18)17-10-6-13(7-11-17)12-16-8-4-5-9-16;1-2-8-12(7-1)9-10-3-5-11-6-4-10;;/h13H,4-12H2,1-3H3;10-11H,1-9H2;2*1H.
What are the key properties of tert-butyl 4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate;4-(pyrrolidin-1-ylmethyl)piperidine;dihydrochloride?
tert-butyl 4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate;4-(pyrrolidin-1-ylmethyl)piperidine;dihydrochloride has a molecular weight of 509.61 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate;4-(pyrrolidin-1-ylmethyl)piperidine;dihydrochloride is sourced from PubChem (CID 159821734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).