tert-butyl 2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]-phenylmethoxycarbonylamino]methyl]-6-prop-2-enylpiperidine-1-carboxylate

C26H38N2O6 — CID 67093143

IUPACtert-butyl 2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]-phenylmethoxycarbonylamino]methyl]-6-prop-2-enylpiperidine-1-carboxylate
SMILESC=CCC1CCCC(CN(C(=O)OCc2ccccc2)[C@@H](C)C(=O)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H38N2O6/c1-7-12-21-15-11-16-22(28(21)25(31)34-26(3,4)5)17-27(19(2)23(29)32-6)24(30)33-18-20-13-9-8-10-14-20/h7-10,13-14,19,21-22H,1,11-12,15-18H2,2-6H3/t19-,21?,22?/m0/s1
InChIKeyUPFIZSUEXOXEMI-KPQWGBOZSA-N
MW474.60 g/mol
LogP4.92
Rot. Bonds8

About tert-butyl 2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]-phenylmethoxycarbonylamino]methyl]-6-prop-2-enylpiperidine-1-carboxylate

tert-butyl 2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]-phenylmethoxycarbonylamino]methyl]-6-prop-2-enylpiperidine-1-carboxylate (PubChem CID 67093143) has the molecular formula C26H38N2O6 and a molecular weight of 474.60 g/mol. Its IUPAC name is tert-butyl 2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]-phenylmethoxycarbonylamino]methyl]-6-prop-2-enylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]-phenylmethoxycarbonylamino]methyl]-6-prop-2-enylpiperidine-1-carboxylate
PubChem CID67093143
Molecular FormulaC26H38N2O6
Molecular Weight474.60 g/mol
Exact Mass474.27
IUPAC Nametert-butyl 2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]-phenylmethoxycarbonylamino]methyl]-6-prop-2-enylpiperidine-1-carboxylate
SMILESC=CCC1CCCC(CN(C(=O)OCc2ccccc2)[C@@H](C)C(=O)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H38N2O6/c1-7-12-21-15-11-16-22(28(21)25(31)34-26(3,4)5)17-27(19(2)23(29)32-6)24(30)33-18-20-13-9-8-10-14-20/h7-10,13-14,19,21-22H,1,11-12,15-18H2,2-6H3/t19-,21?,22?/m0/s1
InChIKeyUPFIZSUEXOXEMI-KPQWGBOZSA-N
XLogP4.92
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]-phenylmethoxycarbonylamino]methyl]-6-prop-2-enylpiperidine-1-carboxylate with MolForge

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,6R)-6-prop-2-enylpiperidine-1,2-dicarboxylate
CID 67092681
benzyl (2R,6S)-2-ethenyl-6-prop-2-enylpiperidine-1-carboxylate
CID 11161942
1-O-benzyl 2-O-methyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 25192365
tert-butyl 2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-5-prop-2-enylpyrrolidine-1-carboxylate
CID 67093122
tert-butyl (2S,5R)-2-(2-oxoethyl)-5-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate
CID 170677378
benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate
CID 11178230
tert-butyl (2S)-2-[[methyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 168883355
(2S,6R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-prop-2-enylpiperidine-2-carboxylic acid
CID 141291212
tert-butyl (2R)-2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidine-1-carboxylate
CID 131108775
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640
tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-prop-2-enylpyrrolidine-1-carboxylate
CID 101384187

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]-phenylmethoxycarbonylamino]methyl]-6-prop-2-enylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]-phenylmethoxycarbonylamino]methyl]-6-prop-2-enylpiperidine-1-carboxylate (CID 67093143) is tert-butyl 2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]-phenylmethoxycarbonylamino]methyl]-6-prop-2-enylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]-phenylmethoxycarbonylamino]methyl]-6-prop-2-enylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]-phenylmethoxycarbonylamino]methyl]-6-prop-2-enylpiperidine-1-carboxylate is C=CCC1CCCC(CN(C(=O)OCc2ccccc2)[C@@H](C)C(=O)OC)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]-phenylmethoxycarbonylamino]methyl]-6-prop-2-enylpiperidine-1-carboxylate?
The InChIKey is UPFIZSUEXOXEMI-KPQWGBOZSA-N. The full InChI is InChI=1S/C26H38N2O6/c1-7-12-21-15-11-16-22(28(21)25(31)34-26(3,4)5)17-27(19(2)23(29)32-6)24(30)33-18-20-13-9-8-10-14-20/h7-10,13-14,19,21-22H,1,11-12,15-18H2,2-6H3/t19-,21?,22?/m0/s1.
What are the key properties of tert-butyl 2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]-phenylmethoxycarbonylamino]methyl]-6-prop-2-enylpiperidine-1-carboxylate?
tert-butyl 2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]-phenylmethoxycarbonylamino]methyl]-6-prop-2-enylpiperidine-1-carboxylate has a molecular weight of 474.60 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]-phenylmethoxycarbonylamino]methyl]-6-prop-2-enylpiperidine-1-carboxylate is sourced from PubChem (CID 67093143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).