methyl (3S,4S)-1-[(1R)-1-phenylethyl]-4-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]pyrrolidine-3-carboxylate

C24H38N2O3 — CID 102165692

IUPACmethyl (3S,4S)-1-[(1R)-1-phenylethyl]-4-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN([C@H](C)c2ccccc2)C[C@H]1CON1C(C)(C)CCCC1(C)C
InChIInChI=1S/C24H38N2O3/c1-18(19-11-8-7-9-12-19)25-15-20(21(16-25)22(27)28-6)17-29-26-23(2,3)13-10-14-24(26,4)5/h7-9,11-12,18,20-21H,10,13-17H2,1-6H3/t18-,20+,21-/m1/s1
InChIKeyMQMWUVCOLULBJL-HLAWJBBLSA-N
MW402.58 g/mol
LogP4.44
Rot. Bonds6

About methyl (3S,4S)-1-[(1R)-1-phenylethyl]-4-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]pyrrolidine-3-carboxylate

methyl (3S,4S)-1-[(1R)-1-phenylethyl]-4-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]pyrrolidine-3-carboxylate (PubChem CID 102165692) has the molecular formula C24H38N2O3 and a molecular weight of 402.58 g/mol. Its IUPAC name is methyl (3S,4S)-1-[(1R)-1-phenylethyl]-4-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-1-[(1R)-1-phenylethyl]-4-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]pyrrolidine-3-carboxylate
PubChem CID102165692
Molecular FormulaC24H38N2O3
Molecular Weight402.58 g/mol
Exact Mass402.29
IUPAC Namemethyl (3S,4S)-1-[(1R)-1-phenylethyl]-4-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN([C@H](C)c2ccccc2)C[C@H]1CON1C(C)(C)CCCC1(C)C
InChIInChI=1S/C24H38N2O3/c1-18(19-11-8-7-9-12-19)25-15-20(21(16-25)22(27)28-6)17-29-26-23(2,3)13-10-14-24(26,4)5/h7-9,11-12,18,20-21H,10,13-17H2,1-6H3/t18-,20+,21-/m1/s1
InChIKeyMQMWUVCOLULBJL-HLAWJBBLSA-N
XLogP4.44
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-1-[(1R)-1-phenylethyl]-4-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-1-[(1R)-1-phenylethyl]-4-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]pyrrolidine-3-carboxylate (CID 102165692) is methyl (3S,4S)-1-[(1R)-1-phenylethyl]-4-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-1-[(1R)-1-phenylethyl]-4-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-1-[(1R)-1-phenylethyl]-4-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]pyrrolidine-3-carboxylate is COC(=O)[C@@H]1CN([C@H](C)c2ccccc2)C[C@H]1CON1C(C)(C)CCCC1(C)C.
What is the InChIKey of methyl (3S,4S)-1-[(1R)-1-phenylethyl]-4-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]pyrrolidine-3-carboxylate?
The InChIKey is MQMWUVCOLULBJL-HLAWJBBLSA-N. The full InChI is InChI=1S/C24H38N2O3/c1-18(19-11-8-7-9-12-19)25-15-20(21(16-25)22(27)28-6)17-29-26-23(2,3)13-10-14-24(26,4)5/h7-9,11-12,18,20-21H,10,13-17H2,1-6H3/t18-,20+,21-/m1/s1.
What are the key properties of methyl (3S,4S)-1-[(1R)-1-phenylethyl]-4-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]pyrrolidine-3-carboxylate?
methyl (3S,4S)-1-[(1R)-1-phenylethyl]-4-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]pyrrolidine-3-carboxylate has a molecular weight of 402.58 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-1-[(1R)-1-phenylethyl]-4-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 102165692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).