[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-phenylpiperidin-4-yl)methanone

C18H26N2O3 — CID 91784566

IUPAC[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-phenylpiperidin-4-yl)methanone
SMILESCCO[C@H]1CN(C(=O)C2(c3ccccc3)CCNCC2)C[C@@H]1O
InChIInChI=1S/C18H26N2O3/c1-2-23-16-13-20(12-15(16)21)17(22)18(8-10-19-11-9-18)14-6-4-3-5-7-14/h3-7,15-16,19,21H,2,8-13H2,1H3/t15-,16-/m0/s1
InChIKeyDYJSUUWNWOHTKJ-HOTGVXAUSA-N
MW318.42 g/mol
LogP0.92
Rot. Bonds4

About [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-phenylpiperidin-4-yl)methanone

[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-phenylpiperidin-4-yl)methanone (PubChem CID 91784566) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-phenylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-phenylpiperidin-4-yl)methanone
PubChem CID91784566
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-phenylpiperidin-4-yl)methanone
SMILESCCO[C@H]1CN(C(=O)C2(c3ccccc3)CCNCC2)C[C@@H]1O
InChIInChI=1S/C18H26N2O3/c1-2-23-16-13-20(12-15(16)21)17(22)18(8-10-19-11-9-18)14-6-4-3-5-7-14/h3-7,15-16,19,21H,2,8-13H2,1H3/t15-,16-/m0/s1
InChIKeyDYJSUUWNWOHTKJ-HOTGVXAUSA-N
XLogP0.92
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-phenylpiperidin-4-yl)methanone?
The IUPAC name of [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-phenylpiperidin-4-yl)methanone (CID 91784566) is [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-phenylpiperidin-4-yl)methanone.
What is the SMILES notation for [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-phenylpiperidin-4-yl)methanone?
The canonical SMILES for [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-phenylpiperidin-4-yl)methanone is CCO[C@H]1CN(C(=O)C2(c3ccccc3)CCNCC2)C[C@@H]1O.
What is the InChIKey of [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-phenylpiperidin-4-yl)methanone?
The InChIKey is DYJSUUWNWOHTKJ-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-2-23-16-13-20(12-15(16)21)17(22)18(8-10-19-11-9-18)14-6-4-3-5-7-14/h3-7,15-16,19,21H,2,8-13H2,1H3/t15-,16-/m0/s1.
What are the key properties of [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-phenylpiperidin-4-yl)methanone?
[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-phenylpiperidin-4-yl)methanone has a molecular weight of 318.42 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-phenylpiperidin-4-yl)methanone is sourced from PubChem (CID 91784566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).