1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one

C21H25NO3 — CID 91761517

IUPAC1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one
SMILESCCO[C@H]1CN(C(=O)CCc2ccc(-c3ccccc3)cc2)C[C@@H]1O
InChIInChI=1S/C21H25NO3/c1-2-25-20-15-22(14-19(20)23)21(24)13-10-16-8-11-18(12-9-16)17-6-4-3-5-7-17/h3-9,11-12,19-20,23H,2,10,13-15H2,1H3/t19-,20-/m0/s1
InChIKeyURXPJJSTYAOAQJ-PMACEKPBSA-N
MW339.44 g/mol
LogP2.89
Rot. Bonds6

About 1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one

1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one (PubChem CID 91761517) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one
PubChem CID91761517
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one
SMILESCCO[C@H]1CN(C(=O)CCc2ccc(-c3ccccc3)cc2)C[C@@H]1O
InChIInChI=1S/C21H25NO3/c1-2-25-20-15-22(14-19(20)23)21(24)13-10-16-8-11-18(12-9-16)17-6-4-3-5-7-17/h3-9,11-12,19-20,23H,2,10,13-15H2,1H3/t19-,20-/m0/s1
InChIKeyURXPJJSTYAOAQJ-PMACEKPBSA-N
XLogP2.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one?
The IUPAC name of 1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one (CID 91761517) is 1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one.
What is the SMILES notation for 1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one?
The canonical SMILES for 1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one is CCO[C@H]1CN(C(=O)CCc2ccc(-c3ccccc3)cc2)C[C@@H]1O.
What is the InChIKey of 1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one?
The InChIKey is URXPJJSTYAOAQJ-PMACEKPBSA-N. The full InChI is InChI=1S/C21H25NO3/c1-2-25-20-15-22(14-19(20)23)21(24)13-10-16-8-11-18(12-9-16)17-6-4-3-5-7-17/h3-9,11-12,19-20,23H,2,10,13-15H2,1H3/t19-,20-/m0/s1.
What are the key properties of 1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one?
1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one has a molecular weight of 339.44 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one is sourced from PubChem (CID 91761517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).