tert-butyl 4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidine-1-carboxylate;4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidine;hydrochloride

C27H53ClN4O2 — CID 157095881

IUPACtert-butyl 4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidine-1-carboxylate;4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidine;hydrochloride
SMILESC[C@@H]1CCN(CC2CCN(C(=O)OC(C)(C)C)CC2)C1.C[C@@H]1CCN(CC2CCNCC2)C1.Cl
InChIInChI=1S/C16H30N2O2.C11H22N2.ClH/c1-13-5-8-17(11-13)12-14-6-9-18(10-7-14)15(19)20-16(2,3)4;1-10-4-7-13(8-10)9-11-2-5-12-6-3-11;/h13-14H,5-12H2,1-4H3;10-12H,2-9H2,1H3;1H/t13-;10-;/m11./s1
InChIKeyLAMGLVVXIXLKHG-VFQONQGVSA-N
MW501.20 g/mol
LogP4.72
Rot. Bonds4

About tert-butyl 4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidine-1-carboxylate;4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidine;hydrochloride

tert-butyl 4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidine-1-carboxylate;4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidine;hydrochloride (PubChem CID 157095881) has the molecular formula C27H53ClN4O2 and a molecular weight of 501.20 g/mol. Its IUPAC name is tert-butyl 4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidine-1-carboxylate;4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidine;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidine-1-carboxylate;4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidine;hydrochloride
PubChem CID157095881
Molecular FormulaC27H53ClN4O2
Molecular Weight501.20 g/mol
Exact Mass500.39
IUPAC Nametert-butyl 4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidine-1-carboxylate;4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidine;hydrochloride
SMILESC[C@@H]1CCN(CC2CCN(C(=O)OC(C)(C)C)CC2)C1.C[C@@H]1CCN(CC2CCNCC2)C1.Cl
InChIInChI=1S/C16H30N2O2.C11H22N2.ClH/c1-13-5-8-17(11-13)12-14-6-9-18(10-7-14)15(19)20-16(2,3)4;1-10-4-7-13(8-10)9-11-2-5-12-6-3-11;/h13-14H,5-12H2,1-4H3;10-12H,2-9H2,1H3;1H/t13-;10-;/m11./s1
InChIKeyLAMGLVVXIXLKHG-VFQONQGVSA-N
XLogP4.72
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.20
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;piperidin-4-ylmethanamine
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Tert-butyl 4-methylpiperidine-1-carboxylate;4-methylpiperidine
CID 69197440
Tert-butyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonyl-(piperidin-4-ylmethyl)amino]propyl]amino]methyl]piperidine-1-carboxylate
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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Tert-butyl 4-methylpiperidine-1-carboxylate;ethane;4-methylpiperidine
CID 141950004
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tert-butyl N-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]methyl]carbamate
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Tert-butyl pyrrolidine-1-carboxylate;cyclopentane;ethane;bis(1-methylpiperidine);1-methylpyrrolidine;piperidine
CID 157370131
tert-butyl N-[(3R)-1-(1-methylpiperidin-4-yl)pyrrolidin-3-yl]carbamate;(3R)-N-methyl-1-(1-methylpiperidin-4-yl)pyrrolidin-3-amine
CID 157615248

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidine-1-carboxylate;4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidine;hydrochloride?
The IUPAC name of tert-butyl 4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidine-1-carboxylate;4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidine;hydrochloride (CID 157095881) is tert-butyl 4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidine-1-carboxylate;4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidine;hydrochloride.
What is the SMILES notation for tert-butyl 4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidine-1-carboxylate;4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidine;hydrochloride?
The canonical SMILES for tert-butyl 4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidine-1-carboxylate;4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidine;hydrochloride is C[C@@H]1CCN(CC2CCN(C(=O)OC(C)(C)C)CC2)C1.C[C@@H]1CCN(CC2CCNCC2)C1.Cl.
What is the InChIKey of tert-butyl 4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidine-1-carboxylate;4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidine;hydrochloride?
The InChIKey is LAMGLVVXIXLKHG-VFQONQGVSA-N. The full InChI is InChI=1S/C16H30N2O2.C11H22N2.ClH/c1-13-5-8-17(11-13)12-14-6-9-18(10-7-14)15(19)20-16(2,3)4;1-10-4-7-13(8-10)9-11-2-5-12-6-3-11;/h13-14H,5-12H2,1-4H3;10-12H,2-9H2,1H3;1H/t13-;10-;/m11./s1.
What are the key properties of tert-butyl 4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidine-1-carboxylate;4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidine;hydrochloride?
tert-butyl 4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidine-1-carboxylate;4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidine;hydrochloride has a molecular weight of 501.20 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidine-1-carboxylate;4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidine;hydrochloride is sourced from PubChem (CID 157095881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).