[(1R)-2-[(3S,4S)-4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-phenylethyl] acetate

C30H35NO4 — CID 69229598

IUPAC[(1R)-2-[(3S,4S)-4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-phenylethyl] acetate
SMILESCC(=O)O[C@@H](CN1CC[C@@H](CCOC(c2ccccc2)c2ccccc2)[C@H](O)C1)c1ccccc1
InChIInChI=1S/C30H35NO4/c1-23(32)35-29(25-11-5-2-6-12-25)22-31-19-17-24(28(33)21-31)18-20-34-30(26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-16,24,28-30,33H,17-22H2,1H3/t24-,28+,29-/m0/s1
InChIKeyWLVOFCZKCYOMCY-DOUMQJFESA-N
MW473.61 g/mol
LogP5.17
Rot. Bonds10

About [(1R)-2-[(3S,4S)-4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-phenylethyl] acetate

[(1R)-2-[(3S,4S)-4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-phenylethyl] acetate (PubChem CID 69229598) has the molecular formula C30H35NO4 and a molecular weight of 473.61 g/mol. Its IUPAC name is [(1R)-2-[(3S,4S)-4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-phenylethyl] acetate.

Molecular Properties

Compound Name[(1R)-2-[(3S,4S)-4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-phenylethyl] acetate
PubChem CID69229598
Molecular FormulaC30H35NO4
Molecular Weight473.61 g/mol
Exact Mass473.26
IUPAC Name[(1R)-2-[(3S,4S)-4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-phenylethyl] acetate
SMILESCC(=O)O[C@@H](CN1CC[C@@H](CCOC(c2ccccc2)c2ccccc2)[C@H](O)C1)c1ccccc1
InChIInChI=1S/C30H35NO4/c1-23(32)35-29(25-11-5-2-6-12-25)22-31-19-17-24(28(33)21-31)18-20-34-30(26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-16,24,28-30,33H,17-22H2,1H3/t24-,28+,29-/m0/s1
InChIKeyWLVOFCZKCYOMCY-DOUMQJFESA-N
XLogP5.17
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(3S,4S)-4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-phenylethyl] acetate?
The IUPAC name of [(1R)-2-[(3S,4S)-4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-phenylethyl] acetate (CID 69229598) is [(1R)-2-[(3S,4S)-4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-phenylethyl] acetate.
What is the SMILES notation for [(1R)-2-[(3S,4S)-4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-phenylethyl] acetate?
The canonical SMILES for [(1R)-2-[(3S,4S)-4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-phenylethyl] acetate is CC(=O)O[C@@H](CN1CC[C@@H](CCOC(c2ccccc2)c2ccccc2)[C@H](O)C1)c1ccccc1.
What is the InChIKey of [(1R)-2-[(3S,4S)-4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-phenylethyl] acetate?
The InChIKey is WLVOFCZKCYOMCY-DOUMQJFESA-N. The full InChI is InChI=1S/C30H35NO4/c1-23(32)35-29(25-11-5-2-6-12-25)22-31-19-17-24(28(33)21-31)18-20-34-30(26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-16,24,28-30,33H,17-22H2,1H3/t24-,28+,29-/m0/s1.
What are the key properties of [(1R)-2-[(3S,4S)-4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-phenylethyl] acetate?
[(1R)-2-[(3S,4S)-4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-phenylethyl] acetate has a molecular weight of 473.61 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[(3S,4S)-4-(2-benzhydryloxyethyl)-3-hydroxypiperidin-1-yl]-1-phenylethyl] acetate is sourced from PubChem (CID 69229598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).