benzyl (3R)-3-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate

C22H34N2O4 — CID 174255821

IUPACbenzyl (3R)-3-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCOC(OC)C1CCN(C[C@H]2CCCN(C(=O)OCc3ccccc3)C2)CC1
InChIInChI=1S/C22H34N2O4/c1-26-21(27-2)20-10-13-23(14-11-20)15-19-9-6-12-24(16-19)22(25)28-17-18-7-4-3-5-8-18/h3-5,7-8,19-21H,6,9-17H2,1-2H3/t19-/m1/s1
InChIKeyVZWRGCWUXCXTOZ-LJQANCHMSA-N
MW390.52 g/mol
LogP3.37
Rot. Bonds7

About benzyl (3R)-3-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate

benzyl (3R)-3-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 174255821) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is benzyl (3R)-3-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID174255821
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Namebenzyl (3R)-3-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCOC(OC)C1CCN(C[C@H]2CCCN(C(=O)OCc3ccccc3)C2)CC1
InChIInChI=1S/C22H34N2O4/c1-26-21(27-2)20-10-13-23(14-11-20)15-19-9-6-12-24(16-19)22(25)28-17-18-7-4-3-5-8-18/h3-5,7-8,19-21H,6,9-17H2,1-2H3/t19-/m1/s1
InChIKeyVZWRGCWUXCXTOZ-LJQANCHMSA-N
XLogP3.37
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl (3S)-3-(acetyloxymethyl)piperidine-1-carboxylate
CID 10589659
benzyl 3-(bromomethyl)piperidine-1-carboxylate
CID 23000675
benzyl 3-(ethenoxymethyl)piperidine-1-carboxylate
CID 118182040
benzyl (3S)-3-[(2S)-2-naphthalen-1-ylpropyl]piperidine-1-carboxylate
CID 58422854
propan-2-yl 3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate
CID 143244812
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
(1-phenylmethoxycarbonylpiperidin-3-yl)methanesulfonic acid
CID 54551842
benzyl (3R)-3-(cyanomethyl)piperidine-1-carboxylate
CID 177327268
benzyl 3-[(4-methylpiperazin-1-yl)methyl]azetidine-1-carboxylate
CID 146640420
benzyl 3-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]pyrrolidine-1-carboxylate
CID 176896645
benzyl (3R)-4-amino-3-hydroxyazepane-1-carboxylate
CID 67555799
benzyl (3R)-3-(3-chloropropyl)piperidine-1-carboxylate
CID 97166701

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate (CID 174255821) is benzyl (3R)-3-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate is COC(OC)C1CCN(C[C@H]2CCCN(C(=O)OCc3ccccc3)C2)CC1.
What is the InChIKey of benzyl (3R)-3-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is VZWRGCWUXCXTOZ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-26-21(27-2)20-10-13-23(14-11-20)15-19-9-6-12-24(16-19)22(25)28-17-18-7-4-3-5-8-18/h3-5,7-8,19-21H,6,9-17H2,1-2H3/t19-/m1/s1.
What are the key properties of benzyl (3R)-3-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate?
benzyl (3R)-3-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 390.52 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[[4-(dimethoxymethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 174255821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).