tert-butyl 2-[1-[(2S)-2-(benzylcarbamoyloxy)propanoyl]piperidin-4-yl]oxyacetate

C22H32N2O6 — CID 91172432

IUPACtert-butyl 2-[1-[(2S)-2-(benzylcarbamoyloxy)propanoyl]piperidin-4-yl]oxyacetate
SMILESC[C@H](OC(=O)NCc1ccccc1)C(=O)N1CCC(OCC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H32N2O6/c1-16(29-21(27)23-14-17-8-6-5-7-9-17)20(26)24-12-10-18(11-13-24)28-15-19(25)30-22(2,3)4/h5-9,16,18H,10-15H2,1-4H3,(H,23,27)/t16-/m0/s1
InChIKeyZEAJUOKOANUWKH-INIZCTEOSA-N
MW420.51 g/mol
LogP2.65
Rot. Bonds7

About tert-butyl 2-[1-[(2S)-2-(benzylcarbamoyloxy)propanoyl]piperidin-4-yl]oxyacetate

tert-butyl 2-[1-[(2S)-2-(benzylcarbamoyloxy)propanoyl]piperidin-4-yl]oxyacetate (PubChem CID 91172432) has the molecular formula C22H32N2O6 and a molecular weight of 420.51 g/mol. Its IUPAC name is tert-butyl 2-[1-[(2S)-2-(benzylcarbamoyloxy)propanoyl]piperidin-4-yl]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[(2S)-2-(benzylcarbamoyloxy)propanoyl]piperidin-4-yl]oxyacetate
PubChem CID91172432
Molecular FormulaC22H32N2O6
Molecular Weight420.51 g/mol
Exact Mass420.23
IUPAC Nametert-butyl 2-[1-[(2S)-2-(benzylcarbamoyloxy)propanoyl]piperidin-4-yl]oxyacetate
SMILESC[C@H](OC(=O)NCc1ccccc1)C(=O)N1CCC(OCC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H32N2O6/c1-16(29-21(27)23-14-17-8-6-5-7-9-17)20(26)24-12-10-18(11-13-24)28-15-19(25)30-22(2,3)4/h5-9,16,18H,10-15H2,1-4H3,(H,23,27)/t16-/m0/s1
InChIKeyZEAJUOKOANUWKH-INIZCTEOSA-N
XLogP2.65
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-{2-[(1-Benzylpiperidin-4-yl)amino]-2-oxoethoxy}acetic acid
CID 2826251
9-Benzyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 20522041
US10927128, Example 22
CID 135332752
US10927128, Example 19
CID 135332759
[(4aS,7S,7aR)-4-methyl-3-oxo-4a,6,7,7a-tetrahydrofuro[3,2-b][1,4]oxazin-7-yl] N-benzylcarbamate
CID 46232767
tert-butyl N-[[(3S)-1-[(3S)-4-benzyl-2-methyl-5-oxomorpholine-3-carbonyl]piperidin-3-yl]methyl]carbamate
CID 90675704
tert-butyl N-[[(3R)-1-[(3S)-4-benzyl-2-methyl-5-oxomorpholine-3-carbonyl]piperidin-3-yl]methyl]carbamate
CID 90675708
[(1S,2S)-2-acetoxy-3-(benzylamino)-1-(benzylcarbamoyl)-3-oxo-propyl] acetate
CID 501444
US10927128, Example 90
CID 135374643
Diethyl 4-benzyl-3-oxomorpholine-2,2-dicarboxylate
CID 68534910
4-benzyl-N-(2-methoxyethyl)morpholine-2-carboxamide
CID 56795271
[2-[(3-Fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 1,4-dioxane-2-carboxylate
CID 72051861

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[(2S)-2-(benzylcarbamoyloxy)propanoyl]piperidin-4-yl]oxyacetate?
The IUPAC name of tert-butyl 2-[1-[(2S)-2-(benzylcarbamoyloxy)propanoyl]piperidin-4-yl]oxyacetate (CID 91172432) is tert-butyl 2-[1-[(2S)-2-(benzylcarbamoyloxy)propanoyl]piperidin-4-yl]oxyacetate.
What is the SMILES notation for tert-butyl 2-[1-[(2S)-2-(benzylcarbamoyloxy)propanoyl]piperidin-4-yl]oxyacetate?
The canonical SMILES for tert-butyl 2-[1-[(2S)-2-(benzylcarbamoyloxy)propanoyl]piperidin-4-yl]oxyacetate is C[C@H](OC(=O)NCc1ccccc1)C(=O)N1CCC(OCC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 2-[1-[(2S)-2-(benzylcarbamoyloxy)propanoyl]piperidin-4-yl]oxyacetate?
The InChIKey is ZEAJUOKOANUWKH-INIZCTEOSA-N. The full InChI is InChI=1S/C22H32N2O6/c1-16(29-21(27)23-14-17-8-6-5-7-9-17)20(26)24-12-10-18(11-13-24)28-15-19(25)30-22(2,3)4/h5-9,16,18H,10-15H2,1-4H3,(H,23,27)/t16-/m0/s1.
What are the key properties of tert-butyl 2-[1-[(2S)-2-(benzylcarbamoyloxy)propanoyl]piperidin-4-yl]oxyacetate?
tert-butyl 2-[1-[(2S)-2-(benzylcarbamoyloxy)propanoyl]piperidin-4-yl]oxyacetate has a molecular weight of 420.51 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[(2S)-2-(benzylcarbamoyloxy)propanoyl]piperidin-4-yl]oxyacetate is sourced from PubChem (CID 91172432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).