1-O-tert-butyl 2-O-methyl (2S)-4-phenylmethoxypiperidine-1,2-dicarboxylate;2,2-diphenylacetic acid;methyl (2S)-1-(2,2-diphenylacetyl)-4-phenylmethoxypiperidine-2-carboxylate

C61H68N2O11 — CID 158196094

IUPAC1-O-tert-butyl 2-O-methyl (2S)-4-phenylmethoxypiperidine-1,2-dicarboxylate;2,2-diphenylacetic acid;methyl (2S)-1-(2,2-diphenylacetyl)-4-phenylmethoxypiperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(OCc2ccccc2)CCN1C(=O)C(c1ccccc1)c1ccccc1.COC(=O)[C@@H]1CC(OCc2ccccc2)CCN1C(=O)OC(C)(C)C.O=C(O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29NO4.C19H27NO5.C14H12O2/c1-32-28(31)25-19-24(33-20-21-11-5-2-6-12-21)17-18-29(25)27(30)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23;1-19(2,3)25-18(22)20-11-10-15(12-16(20)17(21)23-4)24-13-14-8-6-5-7-9-14;15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h2-16,24-26H,17-20H2,1H3;5-9,15-16H,10-13H2,1-4H3;1-10,13H,(H,15,16)/t24?,25-;15?,16-;/m00./s1
InChIKeyGAIWHTDAIKBKLA-IYNOLDPESA-N
MW1005.22 g/mol
LogP10.62
Rot. Bonds14

About 1-O-tert-butyl 2-O-methyl (2S)-4-phenylmethoxypiperidine-1,2-dicarboxylate;2,2-diphenylacetic acid;methyl (2S)-1-(2,2-diphenylacetyl)-4-phenylmethoxypiperidine-2-carboxylate

1-O-tert-butyl 2-O-methyl (2S)-4-phenylmethoxypiperidine-1,2-dicarboxylate;2,2-diphenylacetic acid;methyl (2S)-1-(2,2-diphenylacetyl)-4-phenylmethoxypiperidine-2-carboxylate (PubChem CID 158196094) has the molecular formula C61H68N2O11 and a molecular weight of 1005.22 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-4-phenylmethoxypiperidine-1,2-dicarboxylate;2,2-diphenylacetic acid;methyl (2S)-1-(2,2-diphenylacetyl)-4-phenylmethoxypiperidine-2-carboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-4-phenylmethoxypiperidine-1,2-dicarboxylate;2,2-diphenylacetic acid;methyl (2S)-1-(2,2-diphenylacetyl)-4-phenylmethoxypiperidine-2-carboxylate
PubChem CID158196094
Molecular FormulaC61H68N2O11
Molecular Weight1005.22 g/mol
Exact Mass1004.48
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-4-phenylmethoxypiperidine-1,2-dicarboxylate;2,2-diphenylacetic acid;methyl (2S)-1-(2,2-diphenylacetyl)-4-phenylmethoxypiperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(OCc2ccccc2)CCN1C(=O)C(c1ccccc1)c1ccccc1.COC(=O)[C@@H]1CC(OCc2ccccc2)CCN1C(=O)OC(C)(C)C.O=C(O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29NO4.C19H27NO5.C14H12O2/c1-32-28(31)25-19-24(33-20-21-11-5-2-6-12-21)17-18-29(25)27(30)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23;1-19(2,3)25-18(22)20-11-10-15(12-16(20)17(21)23-4)24-13-14-8-6-5-7-9-14;15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h2-16,24-26H,17-20H2,1H3;5-9,15-16H,10-13H2,1-4H3;1-10,13H,(H,15,16)/t24?,25-;15?,16-;/m00./s1
InChIKeyGAIWHTDAIKBKLA-IYNOLDPESA-N
XLogP10.62
TPSA158.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.22
LogP ≤ 510.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-phenylmethoxypiperidine-1,2-dicarboxylate;2,2-diphenylacetic acid;methyl (2S)-1-(2,2-diphenylacetyl)-4-phenylmethoxypiperidine-2-carboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-phenylmethoxypiperidine-1,2-dicarboxylate;2,2-diphenylacetic acid;methyl (2S)-1-(2,2-diphenylacetyl)-4-phenylmethoxypiperidine-2-carboxylate (CID 158196094) is 1-O-tert-butyl 2-O-methyl (2S)-4-phenylmethoxypiperidine-1,2-dicarboxylate;2,2-diphenylacetic acid;methyl (2S)-1-(2,2-diphenylacetyl)-4-phenylmethoxypiperidine-2-carboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-4-phenylmethoxypiperidine-1,2-dicarboxylate;2,2-diphenylacetic acid;methyl (2S)-1-(2,2-diphenylacetyl)-4-phenylmethoxypiperidine-2-carboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-4-phenylmethoxypiperidine-1,2-dicarboxylate;2,2-diphenylacetic acid;methyl (2S)-1-(2,2-diphenylacetyl)-4-phenylmethoxypiperidine-2-carboxylate is COC(=O)[C@@H]1CC(OCc2ccccc2)CCN1C(=O)C(c1ccccc1)c1ccccc1.COC(=O)[C@@H]1CC(OCc2ccccc2)CCN1C(=O)OC(C)(C)C.O=C(O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-4-phenylmethoxypiperidine-1,2-dicarboxylate;2,2-diphenylacetic acid;methyl (2S)-1-(2,2-diphenylacetyl)-4-phenylmethoxypiperidine-2-carboxylate?
The InChIKey is GAIWHTDAIKBKLA-IYNOLDPESA-N. The full InChI is InChI=1S/C28H29NO4.C19H27NO5.C14H12O2/c1-32-28(31)25-19-24(33-20-21-11-5-2-6-12-21)17-18-29(25)27(30)26(22-13-7-3-8-14-22)23-15-9-4-10-16-23;1-19(2,3)25-18(22)20-11-10-15(12-16(20)17(21)23-4)24-13-14-8-6-5-7-9-14;15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h2-16,24-26H,17-20H2,1H3;5-9,15-16H,10-13H2,1-4H3;1-10,13H,(H,15,16)/t24?,25-;15?,16-;/m00./s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-4-phenylmethoxypiperidine-1,2-dicarboxylate;2,2-diphenylacetic acid;methyl (2S)-1-(2,2-diphenylacetyl)-4-phenylmethoxypiperidine-2-carboxylate?
1-O-tert-butyl 2-O-methyl (2S)-4-phenylmethoxypiperidine-1,2-dicarboxylate;2,2-diphenylacetic acid;methyl (2S)-1-(2,2-diphenylacetyl)-4-phenylmethoxypiperidine-2-carboxylate has a molecular weight of 1005.22 g/mol, XLogP of 10.62, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S)-4-phenylmethoxypiperidine-1,2-dicarboxylate;2,2-diphenylacetic acid;methyl (2S)-1-(2,2-diphenylacetyl)-4-phenylmethoxypiperidine-2-carboxylate is sourced from PubChem (CID 158196094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).