dimethyl 7-(piperidin-3-ylmethyl)-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;hydrochloride

C16H27ClN2O4 — CID 120854231

IUPACdimethyl 7-(piperidin-3-ylmethyl)-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;hydrochloride
SMILESCOC(=O)C1C(C(=O)OC)C2CCC1N2CC1CCCNC1.Cl
InChIInChI=1S/C16H26N2O4.ClH/c1-21-15(19)13-11-5-6-12(14(13)16(20)22-2)18(11)9-10-4-3-7-17-8-10;/h10-14,17H,3-9H2,1-2H3;1H
InChIKeyRDJFSRXMZQRAEW-UHFFFAOYSA-N
MW346.86 g/mol
LogP0.83
Rot. Bonds4

About dimethyl 7-(piperidin-3-ylmethyl)-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;hydrochloride

dimethyl 7-(piperidin-3-ylmethyl)-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;hydrochloride (PubChem CID 120854231) has the molecular formula C16H27ClN2O4 and a molecular weight of 346.86 g/mol. Its IUPAC name is dimethyl 7-(piperidin-3-ylmethyl)-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;hydrochloride.

Molecular Properties

Compound Namedimethyl 7-(piperidin-3-ylmethyl)-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;hydrochloride
PubChem CID120854231
Molecular FormulaC16H27ClN2O4
Molecular Weight346.86 g/mol
Exact Mass346.17
IUPAC Namedimethyl 7-(piperidin-3-ylmethyl)-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;hydrochloride
SMILESCOC(=O)C1C(C(=O)OC)C2CCC1N2CC1CCCNC1.Cl
InChIInChI=1S/C16H26N2O4.ClH/c1-21-15(19)13-11-5-6-12(14(13)16(20)22-2)18(11)9-10-4-3-7-17-8-10;/h10-14,17H,3-9H2,1-2H3;1H
InChIKeyRDJFSRXMZQRAEW-UHFFFAOYSA-N
XLogP0.83
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze dimethyl 7-(piperidin-3-ylmethyl)-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;hydrochloride with MolForge

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Related Compounds

methyl 2-piperidin-3-ylacetate;dihydrochloride
CID 141033576
methyl 5-oxo-1-(piperidin-3-ylmethyl)pyrrolidine-2-carboxylate
CID 121208947
methyl (2S)-5-oxo-1-[[(3S)-piperidin-3-yl]methyl]pyrrolidine-2-carboxylate
CID 129495138
methyl 3-piperidin-3-ylpropanoate;hydrochloride
CID 47000746
methyl (3S)-piperidine-3-carboxylate;hydrochloride
CID 57345867
methyl 1-(2-piperidin-3-ylacetyl)piperidine-4-carboxylate
CID 62674333
methyl (3S,4R)-4-phenyl-1-(piperidin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 120848400
3-methoxy-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride
CID 119555798
methyl 2-oxo-2-(piperidin-3-ylmethylamino)acetate
CID 117126374
methyl 2-[[(3S)-piperidin-3-yl]methoxy]acetate
CID 169177589
methyl 3-[(4-chlorocyclohexyl)methyl]-5-(piperidin-3-ylmethyl)-2,3a,4,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridine-6-carboxylate
CID 163152826
3-[(3,4-dimethylpyrrolidin-1-yl)methyl]piperidine
CID 79187862

Frequently Asked Questions

What is the IUPAC name of dimethyl 7-(piperidin-3-ylmethyl)-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;hydrochloride?
The IUPAC name of dimethyl 7-(piperidin-3-ylmethyl)-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;hydrochloride (CID 120854231) is dimethyl 7-(piperidin-3-ylmethyl)-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;hydrochloride.
What is the SMILES notation for dimethyl 7-(piperidin-3-ylmethyl)-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;hydrochloride?
The canonical SMILES for dimethyl 7-(piperidin-3-ylmethyl)-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;hydrochloride is COC(=O)C1C(C(=O)OC)C2CCC1N2CC1CCCNC1.Cl.
What is the InChIKey of dimethyl 7-(piperidin-3-ylmethyl)-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;hydrochloride?
The InChIKey is RDJFSRXMZQRAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4.ClH/c1-21-15(19)13-11-5-6-12(14(13)16(20)22-2)18(11)9-10-4-3-7-17-8-10;/h10-14,17H,3-9H2,1-2H3;1H.
What are the key properties of dimethyl 7-(piperidin-3-ylmethyl)-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;hydrochloride?
dimethyl 7-(piperidin-3-ylmethyl)-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;hydrochloride has a molecular weight of 346.86 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 7-(piperidin-3-ylmethyl)-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;hydrochloride is sourced from PubChem (CID 120854231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).