[(3S,4S)-4-(2-benzhydryloxyethyl)-1-[(4-fluorophenyl)methyl]piperidin-3-yl] propanoate

C30H34FNO3 — CID 10950863

IUPAC[(3S,4S)-4-(2-benzhydryloxyethyl)-1-[(4-fluorophenyl)methyl]piperidin-3-yl] propanoate
SMILESCCC(=O)O[C@@H]1CN(Cc2ccc(F)cc2)CC[C@H]1CCOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H34FNO3/c1-2-29(33)35-28-22-32(21-23-13-15-27(31)16-14-23)19-17-24(28)18-20-34-30(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-16,24,28,30H,2,17-22H2,1H3/t24-,28+/m0/s1
InChIKeyHAUSKZCLZIFMCQ-RBJSKKJNSA-N
MW475.60 g/mol
LogP6.17
Rot. Bonds10

About [(3S,4S)-4-(2-benzhydryloxyethyl)-1-[(4-fluorophenyl)methyl]piperidin-3-yl] propanoate

[(3S,4S)-4-(2-benzhydryloxyethyl)-1-[(4-fluorophenyl)methyl]piperidin-3-yl] propanoate (PubChem CID 10950863) has the molecular formula C30H34FNO3 and a molecular weight of 475.60 g/mol. Its IUPAC name is [(3S,4S)-4-(2-benzhydryloxyethyl)-1-[(4-fluorophenyl)methyl]piperidin-3-yl] propanoate.

Molecular Properties

Compound Name[(3S,4S)-4-(2-benzhydryloxyethyl)-1-[(4-fluorophenyl)methyl]piperidin-3-yl] propanoate
PubChem CID10950863
Molecular FormulaC30H34FNO3
Molecular Weight475.60 g/mol
Exact Mass475.25
IUPAC Name[(3S,4S)-4-(2-benzhydryloxyethyl)-1-[(4-fluorophenyl)methyl]piperidin-3-yl] propanoate
SMILESCCC(=O)O[C@@H]1CN(Cc2ccc(F)cc2)CC[C@H]1CCOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H34FNO3/c1-2-29(33)35-28-22-32(21-23-13-15-27(31)16-14-23)19-17-24(28)18-20-34-30(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-16,24,28,30H,2,17-22H2,1H3/t24-,28+/m0/s1
InChIKeyHAUSKZCLZIFMCQ-RBJSKKJNSA-N
XLogP6.17
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.60
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-(2-benzhydryloxyethyl)-1-[(4-fluorophenyl)methyl]piperidin-3-yl] propanoate?
The IUPAC name of [(3S,4S)-4-(2-benzhydryloxyethyl)-1-[(4-fluorophenyl)methyl]piperidin-3-yl] propanoate (CID 10950863) is [(3S,4S)-4-(2-benzhydryloxyethyl)-1-[(4-fluorophenyl)methyl]piperidin-3-yl] propanoate.
What is the SMILES notation for [(3S,4S)-4-(2-benzhydryloxyethyl)-1-[(4-fluorophenyl)methyl]piperidin-3-yl] propanoate?
The canonical SMILES for [(3S,4S)-4-(2-benzhydryloxyethyl)-1-[(4-fluorophenyl)methyl]piperidin-3-yl] propanoate is CCC(=O)O[C@@H]1CN(Cc2ccc(F)cc2)CC[C@H]1CCOC(c1ccccc1)c1ccccc1.
What is the InChIKey of [(3S,4S)-4-(2-benzhydryloxyethyl)-1-[(4-fluorophenyl)methyl]piperidin-3-yl] propanoate?
The InChIKey is HAUSKZCLZIFMCQ-RBJSKKJNSA-N. The full InChI is InChI=1S/C30H34FNO3/c1-2-29(33)35-28-22-32(21-23-13-15-27(31)16-14-23)19-17-24(28)18-20-34-30(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-16,24,28,30H,2,17-22H2,1H3/t24-,28+/m0/s1.
What are the key properties of [(3S,4S)-4-(2-benzhydryloxyethyl)-1-[(4-fluorophenyl)methyl]piperidin-3-yl] propanoate?
[(3S,4S)-4-(2-benzhydryloxyethyl)-1-[(4-fluorophenyl)methyl]piperidin-3-yl] propanoate has a molecular weight of 475.60 g/mol, XLogP of 6.17, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-(2-benzhydryloxyethyl)-1-[(4-fluorophenyl)methyl]piperidin-3-yl] propanoate is sourced from PubChem (CID 10950863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).