tert-butyl 3-methyl-4-pyrrolidin-1-ylpiperidine-1-carboxylate;3-methyl-4-pyrrolidin-1-ylpiperidine;hydrochloride

C25H49ClN4O2 — CID 159669505

IUPACtert-butyl 3-methyl-4-pyrrolidin-1-ylpiperidine-1-carboxylate;3-methyl-4-pyrrolidin-1-ylpiperidine;hydrochloride
SMILESCC1CN(C(=O)OC(C)(C)C)CCC1N1CCCC1.CC1CNCCC1N1CCCC1.Cl
InChIInChI=1S/C15H28N2O2.C10H20N2.ClH/c1-12-11-17(14(18)19-15(2,3)4)10-7-13(12)16-8-5-6-9-16;1-9-8-11-5-4-10(9)12-6-2-3-7-12;/h12-13H,5-11H2,1-4H3;9-11H,2-8H2,1H3;1H
InChIKeyBOXKDYXALSCUGD-UHFFFAOYSA-N
MW473.15 g/mol
LogP4.23
Rot. Bonds2

About tert-butyl 3-methyl-4-pyrrolidin-1-ylpiperidine-1-carboxylate;3-methyl-4-pyrrolidin-1-ylpiperidine;hydrochloride

tert-butyl 3-methyl-4-pyrrolidin-1-ylpiperidine-1-carboxylate;3-methyl-4-pyrrolidin-1-ylpiperidine;hydrochloride (PubChem CID 159669505) has the molecular formula C25H49ClN4O2 and a molecular weight of 473.15 g/mol. Its IUPAC name is tert-butyl 3-methyl-4-pyrrolidin-1-ylpiperidine-1-carboxylate;3-methyl-4-pyrrolidin-1-ylpiperidine;hydrochloride.

Molecular Properties

Compound Nametert-butyl 3-methyl-4-pyrrolidin-1-ylpiperidine-1-carboxylate;3-methyl-4-pyrrolidin-1-ylpiperidine;hydrochloride
PubChem CID159669505
Molecular FormulaC25H49ClN4O2
Molecular Weight473.15 g/mol
Exact Mass472.35
IUPAC Nametert-butyl 3-methyl-4-pyrrolidin-1-ylpiperidine-1-carboxylate;3-methyl-4-pyrrolidin-1-ylpiperidine;hydrochloride
SMILESCC1CN(C(=O)OC(C)(C)C)CCC1N1CCCC1.CC1CNCCC1N1CCCC1.Cl
InChIInChI=1S/C15H28N2O2.C10H20N2.ClH/c1-12-11-17(14(18)19-15(2,3)4)10-7-13(12)16-8-5-6-9-16;1-9-8-11-5-4-10(9)12-6-2-3-7-12;/h12-13H,5-11H2,1-4H3;9-11H,2-8H2,1H3;1H
InChIKeyBOXKDYXALSCUGD-UHFFFAOYSA-N
XLogP4.23
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.15
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(R)-3-[(1-methyl-piperidin-4-ylamino)-methyl]-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 66755114
Tert-butyl 3-[[(1-methylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 66755115
Tert-butyl 4-[[3-(dimethylamino)-1-pyrrolidin-3-ylpropyl]amino]piperidine-1-carboxylate
CID 66924260
4-[(2-Dimethylamino-ethyl)-pyrrolidin-3-ylmethyl-amino]-piperidine-1-carboxylic acid tert-butyl ester
CID 66924261
tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;N-methylpiperidin-4-amine
CID 67744598
tert-butyl (3R)-3-methyl-1-piperidin-4-ylpiperidin-1-ium-1-carboxylate;hydrochloride
CID 118163567
tert-butyl (1S,4S)-5-(piperidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 126654502
Tert-butyl 6-amino-3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane;6-ethyl-3-azabicyclo[3.1.0]hexane
CID 144242506
Tert-butyl 4-formamidopiperidine-1-carboxylate;ethane;3-methylpiperidine
CID 144757905
tert-butyl 4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidine-1-carboxylate;4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidine;hydrochloride
CID 157095881
tert-butyl (2R,4S)-2,4-dimethylpiperidine-1-carboxylate;tert-butyl (2R,4R)-2-methyl-4-(methylamino)piperidine-1-carboxylate;methanamine
CID 157198301
tert-butyl (2S,4R)-2,4-dimethylpiperidine-1-carboxylate;tert-butyl (2S,4S)-2-methyl-4-(methylamino)piperidine-1-carboxylate;methanamine
CID 157198303

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-4-pyrrolidin-1-ylpiperidine-1-carboxylate;3-methyl-4-pyrrolidin-1-ylpiperidine;hydrochloride?
The IUPAC name of tert-butyl 3-methyl-4-pyrrolidin-1-ylpiperidine-1-carboxylate;3-methyl-4-pyrrolidin-1-ylpiperidine;hydrochloride (CID 159669505) is tert-butyl 3-methyl-4-pyrrolidin-1-ylpiperidine-1-carboxylate;3-methyl-4-pyrrolidin-1-ylpiperidine;hydrochloride.
What is the SMILES notation for tert-butyl 3-methyl-4-pyrrolidin-1-ylpiperidine-1-carboxylate;3-methyl-4-pyrrolidin-1-ylpiperidine;hydrochloride?
The canonical SMILES for tert-butyl 3-methyl-4-pyrrolidin-1-ylpiperidine-1-carboxylate;3-methyl-4-pyrrolidin-1-ylpiperidine;hydrochloride is CC1CN(C(=O)OC(C)(C)C)CCC1N1CCCC1.CC1CNCCC1N1CCCC1.Cl.
What is the InChIKey of tert-butyl 3-methyl-4-pyrrolidin-1-ylpiperidine-1-carboxylate;3-methyl-4-pyrrolidin-1-ylpiperidine;hydrochloride?
The InChIKey is BOXKDYXALSCUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2.C10H20N2.ClH/c1-12-11-17(14(18)19-15(2,3)4)10-7-13(12)16-8-5-6-9-16;1-9-8-11-5-4-10(9)12-6-2-3-7-12;/h12-13H,5-11H2,1-4H3;9-11H,2-8H2,1H3;1H.
What are the key properties of tert-butyl 3-methyl-4-pyrrolidin-1-ylpiperidine-1-carboxylate;3-methyl-4-pyrrolidin-1-ylpiperidine;hydrochloride?
tert-butyl 3-methyl-4-pyrrolidin-1-ylpiperidine-1-carboxylate;3-methyl-4-pyrrolidin-1-ylpiperidine;hydrochloride has a molecular weight of 473.15 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-4-pyrrolidin-1-ylpiperidine-1-carboxylate;3-methyl-4-pyrrolidin-1-ylpiperidine;hydrochloride is sourced from PubChem (CID 159669505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).