benzyl (2R)-2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperidine-1-carboxylate

C21H31NO5 — CID 129385196

IUPACbenzyl (2R)-2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)COCC[C@H]1CCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H31NO5/c1-21(2,3)27-19(23)16-25-14-12-18-11-7-8-13-22(18)20(24)26-15-17-9-5-4-6-10-17/h4-6,9-10,18H,7-8,11-16H2,1-3H3/t18-/m1/s1
InChIKeyXJHRVYHKNYWBCX-GOSISDBHSA-N
MW377.48 g/mol
LogP3.93
Rot. Bonds7

About benzyl (2R)-2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperidine-1-carboxylate

benzyl (2R)-2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperidine-1-carboxylate (PubChem CID 129385196) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is benzyl (2R)-2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperidine-1-carboxylate
PubChem CID129385196
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Namebenzyl (2R)-2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)COCC[C@H]1CCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H31NO5/c1-21(2,3)27-19(23)16-25-14-12-18-11-7-8-13-22(18)20(24)26-15-17-9-5-4-6-10-17/h4-6,9-10,18H,7-8,11-16H2,1-3H3/t18-/m1/s1
InChIKeyXJHRVYHKNYWBCX-GOSISDBHSA-N
XLogP3.93
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]methyl]piperidine-1-carboxylate
CID 129385635
tert-butyl 2-[2-(pyridin-3-ylmethoxy)ethyl]piperidine-1-carboxylate
CID 71631648
benzyl 2-(2-iodoethyl)piperidine-1-carboxylate
CID 138375665
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
benzyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 13118734
benzyl (2S)-2-(2-piperidin-1-ium-4-yloxyethyl)piperidine-1-carboxylate chloride
CID 11058072
tert-butyl (2S)-2-[[methyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 168883355
tert-butyl (2R)-2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 131108775
benzyl 2-(sulfanylmethyl)piperidine-1-carboxylate
CID 171314813
(2S)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonylamino]-3-phenylpropanoic acid
CID 14725108

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperidine-1-carboxylate (CID 129385196) is benzyl (2R)-2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)COCC[C@H]1CCCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperidine-1-carboxylate?
The InChIKey is XJHRVYHKNYWBCX-GOSISDBHSA-N. The full InChI is InChI=1S/C21H31NO5/c1-21(2,3)27-19(23)16-25-14-12-18-11-7-8-13-22(18)20(24)26-15-17-9-5-4-6-10-17/h4-6,9-10,18H,7-8,11-16H2,1-3H3/t18-/m1/s1.
What are the key properties of benzyl (2R)-2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperidine-1-carboxylate?
benzyl (2R)-2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperidine-1-carboxylate has a molecular weight of 377.48 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 129385196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).