methyl 2-[(3S,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-3-(phenylmethoxymethoxy)piperidin-1-yl]acetate

C22H32N2O7 — CID 11144611

IUPACmethyl 2-[(3S,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-3-(phenylmethoxymethoxy)piperidin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)[C@@H](OCOCc2ccccc2)CC[C@@H]1CNC(=O)OC(C)(C)C
InChIInChI=1S/C22H32N2O7/c1-22(2,3)31-21(27)23-12-17-10-11-18(20(26)24(17)13-19(25)28-4)30-15-29-14-16-8-6-5-7-9-16/h5-9,17-18H,10-15H2,1-4H3,(H,23,27)/t17-,18+/m1/s1
InChIKeyBENLNLVJZJLQDG-MSOLQXFVSA-N
MW436.51 g/mol
LogP2.23
Rot. Bonds9

About methyl 2-[(3S,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-3-(phenylmethoxymethoxy)piperidin-1-yl]acetate

methyl 2-[(3S,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-3-(phenylmethoxymethoxy)piperidin-1-yl]acetate (PubChem CID 11144611) has the molecular formula C22H32N2O7 and a molecular weight of 436.51 g/mol. Its IUPAC name is methyl 2-[(3S,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-3-(phenylmethoxymethoxy)piperidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-3-(phenylmethoxymethoxy)piperidin-1-yl]acetate
PubChem CID11144611
Molecular FormulaC22H32N2O7
Molecular Weight436.51 g/mol
Exact Mass436.22
IUPAC Namemethyl 2-[(3S,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-3-(phenylmethoxymethoxy)piperidin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)[C@@H](OCOCc2ccccc2)CC[C@@H]1CNC(=O)OC(C)(C)C
InChIInChI=1S/C22H32N2O7/c1-22(2,3)31-21(27)23-12-17-10-11-18(20(26)24(17)13-19(25)28-4)30-15-29-14-16-8-6-5-7-9-16/h5-9,17-18H,10-15H2,1-4H3,(H,23,27)/t17-,18+/m1/s1
InChIKeyBENLNLVJZJLQDG-MSOLQXFVSA-N
XLogP2.23
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(3S,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-3-(phenylmethoxymethoxy)piperidin-1-yl]acetate with MolForge

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Related Compounds

benzyl N-[(1R,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentyl]carbamate
CID 20729715
benzyl (2S,4S)-4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
CID 66600351
benzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
CID 150065118
tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate
CID 154638931
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 140765220
tert-butyl N-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]carbamate
CID 23577315
(2S)-2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]aziridin-1-yl]-3-phenylpropanoic acid
CID 18665279
[(1S)-2-oxo-3-(2-phenylmethoxyethyl)cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 102120940
tert-butyl (2S,5R)-2-(2-oxoethyl)-5-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate
CID 170677378
4-O-benzyl 1-O-methyl (2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]butanedioate
CID 58351846
tert-butyl N-[(2S)-1-hydroxy-3-[(3S)-2-oxo-3-phenylmethoxypyrrolidin-1-yl]propan-2-yl]carbamate
CID 162695525

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-3-(phenylmethoxymethoxy)piperidin-1-yl]acetate?
The IUPAC name of methyl 2-[(3S,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-3-(phenylmethoxymethoxy)piperidin-1-yl]acetate (CID 11144611) is methyl 2-[(3S,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-3-(phenylmethoxymethoxy)piperidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-3-(phenylmethoxymethoxy)piperidin-1-yl]acetate?
The canonical SMILES for methyl 2-[(3S,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-3-(phenylmethoxymethoxy)piperidin-1-yl]acetate is COC(=O)CN1C(=O)[C@@H](OCOCc2ccccc2)CC[C@@H]1CNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[(3S,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-3-(phenylmethoxymethoxy)piperidin-1-yl]acetate?
The InChIKey is BENLNLVJZJLQDG-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H32N2O7/c1-22(2,3)31-21(27)23-12-17-10-11-18(20(26)24(17)13-19(25)28-4)30-15-29-14-16-8-6-5-7-9-16/h5-9,17-18H,10-15H2,1-4H3,(H,23,27)/t17-,18+/m1/s1.
What are the key properties of methyl 2-[(3S,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-3-(phenylmethoxymethoxy)piperidin-1-yl]acetate?
methyl 2-[(3S,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-3-(phenylmethoxymethoxy)piperidin-1-yl]acetate has a molecular weight of 436.51 g/mol, XLogP of 2.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxo-3-(phenylmethoxymethoxy)piperidin-1-yl]acetate is sourced from PubChem (CID 11144611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).