benzyl 4-(diethoxymethyl)piperidine-1-carboxylate

C18H27NO4 — CID 170639553

IUPACbenzyl 4-(diethoxymethyl)piperidine-1-carboxylate
SMILESCCOC(OCC)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C18H27NO4/c1-3-21-17(22-4-2)16-10-12-19(13-11-16)18(20)23-14-15-8-6-5-7-9-15/h5-9,16-17H,3-4,10-14H2,1-2H3
InChIKeyVGVGCGWRNFKQIM-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.43
Rot. Bonds7

About benzyl 4-(diethoxymethyl)piperidine-1-carboxylate

benzyl 4-(diethoxymethyl)piperidine-1-carboxylate (PubChem CID 170639553) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is benzyl 4-(diethoxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(diethoxymethyl)piperidine-1-carboxylate
PubChem CID170639553
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Namebenzyl 4-(diethoxymethyl)piperidine-1-carboxylate
SMILESCCOC(OCC)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C18H27NO4/c1-3-21-17(22-4-2)16-10-12-19(13-11-16)18(20)23-14-15-8-6-5-7-9-15/h5-9,16-17H,3-4,10-14H2,1-2H3
InChIKeyVGVGCGWRNFKQIM-UHFFFAOYSA-N
XLogP3.43
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-(1-aminopropyl)piperidine-1-carboxylate
CID 154815286
benzyl 4-[(1S)-1-(chloroamino)ethyl]piperidine-1-carboxylate
CID 126554184
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(1-ethoxy-1,4-dioxopentan-2-yl)piperidine-1-carboxylate
CID 67438602
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568
benzyl 4-(5-hydroxy-3-methylpentan-2-yl)piperidine-1-carboxylate
CID 70855943
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[(1R)-1-hydroxy-3-methoxy-3-oxopropyl]piperidine-1-carboxylate
CID 97168111
benzyl 4-(1-hydroxy-3-methoxy-3-oxopropyl)piperidine-1-carboxylate
CID 71648259
benzyl 4-[(4-bromophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 71145589
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl aziridine-1-carboxylate;silane
CID 158496499

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(diethoxymethyl)piperidine-1-carboxylate?
The IUPAC name of benzyl 4-(diethoxymethyl)piperidine-1-carboxylate (CID 170639553) is benzyl 4-(diethoxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(diethoxymethyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(diethoxymethyl)piperidine-1-carboxylate is CCOC(OCC)C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-(diethoxymethyl)piperidine-1-carboxylate?
The InChIKey is VGVGCGWRNFKQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-3-21-17(22-4-2)16-10-12-19(13-11-16)18(20)23-14-15-8-6-5-7-9-15/h5-9,16-17H,3-4,10-14H2,1-2H3.
What are the key properties of benzyl 4-(diethoxymethyl)piperidine-1-carboxylate?
benzyl 4-(diethoxymethyl)piperidine-1-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(diethoxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 170639553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).