ethyl 2-[(2R,5R)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetate

C21H32N2O4 — CID 86624144

IUPACethyl 2-[(2R,5R)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetate
SMILESCCOC(=O)C[C@H]1CC[C@@H](NC(=O)OC(C)(C)C)CN1Cc1ccccc1
InChIInChI=1S/C21H32N2O4/c1-5-26-19(24)13-18-12-11-17(22-20(25)27-21(2,3)4)15-23(18)14-16-9-7-6-8-10-16/h6-10,17-18H,5,11-15H2,1-4H3,(H,22,25)/t17-,18-/m1/s1
InChIKeyLAORHRBZOXXBOD-QZTJIDSGSA-N
MW376.50 g/mol
LogP3.50
Rot. Bonds6

About ethyl 2-[(2R,5R)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetate

ethyl 2-[(2R,5R)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetate (PubChem CID 86624144) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is ethyl 2-[(2R,5R)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R,5R)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetate
PubChem CID86624144
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Nameethyl 2-[(2R,5R)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetate
SMILESCCOC(=O)C[C@H]1CC[C@@H](NC(=O)OC(C)(C)C)CN1Cc1ccccc1
InChIInChI=1S/C21H32N2O4/c1-5-26-19(24)13-18-12-11-17(22-20(25)27-21(2,3)4)15-23(18)14-16-9-7-6-8-10-16/h6-10,17-18H,5,11-15H2,1-4H3,(H,22,25)/t17-,18-/m1/s1
InChIKeyLAORHRBZOXXBOD-QZTJIDSGSA-N
XLogP3.50
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(2R,5R)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetate with MolForge

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Related Compounds

ethyl 2-[(2S)-1-[(4-methoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetate
CID 70954306
2-[(2S,5S)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetic acid
CID 69020418
tert-butyl N-[(3S,6S)-1-benzyl-6-methylpiperidin-3-yl]carbamate
CID 95242183
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
tert-butyl N-[(3R)-1-[(4-benzoylphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 141133499
tert-butyl N-[1-(1-benzylpiperidin-4-yl)pyrrolidin-3-yl]carbamate
CID 90708252
ethyl 4-[1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]butanoate
CID 58266875
benzyl (2S,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 118115737
tert-butyl N-[(2S)-1-benzylpyrrolidin-2-yl]carbamate
CID 10754954
tert-butyl N-[(2S,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]carbamate
CID 92998286
tert-butyl N-[(3S,4R,6S)-1-benzyl-4,6-dimethylpiperidin-3-yl]carbamate
CID 124710264
tert-butyl N-[(3R,4S,6R)-1-benzyl-4,6-dimethylpiperidin-3-yl]carbamate
CID 95242142

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,5R)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetate?
The IUPAC name of ethyl 2-[(2R,5R)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetate (CID 86624144) is ethyl 2-[(2R,5R)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R,5R)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2R,5R)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetate is CCOC(=O)C[C@H]1CC[C@@H](NC(=O)OC(C)(C)C)CN1Cc1ccccc1.
What is the InChIKey of ethyl 2-[(2R,5R)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetate?
The InChIKey is LAORHRBZOXXBOD-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-5-26-19(24)13-18-12-11-17(22-20(25)27-21(2,3)4)15-23(18)14-16-9-7-6-8-10-16/h6-10,17-18H,5,11-15H2,1-4H3,(H,22,25)/t17-,18-/m1/s1.
What are the key properties of ethyl 2-[(2R,5R)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetate?
ethyl 2-[(2R,5R)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetate has a molecular weight of 376.50 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,5R)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]acetate is sourced from PubChem (CID 86624144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).