(E)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one

C16H21NO3 — CID 111560958

IUPAC(E)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
SMILESCC(C)Oc1ccc(/C=C/C(=O)N2CC[C@@H](O)C2)cc1
InChIInChI=1S/C16H21NO3/c1-12(2)20-15-6-3-13(4-7-15)5-8-16(19)17-10-9-14(18)11-17/h3-8,12,14,18H,9-11H2,1-2H3/b8-5+/t14-/m1/s1
InChIKeyZROILCWBRIKXHH-LHRNQBEKSA-N
MW275.35 g/mol
LogP2.08
Rot. Bonds4

About (E)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one

(E)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one (PubChem CID 111560958) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (E)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
PubChem CID111560958
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(E)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
SMILESCC(C)Oc1ccc(/C=C/C(=O)N2CC[C@@H](O)C2)cc1
InChIInChI=1S/C16H21NO3/c1-12(2)20-15-6-3-13(4-7-15)5-8-16(19)17-10-9-14(18)11-17/h3-8,12,14,18H,9-11H2,1-2H3/b8-5+/t14-/m1/s1
InChIKeyZROILCWBRIKXHH-LHRNQBEKSA-N
XLogP2.08
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one (CID 111560958) is (E)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one is CC(C)Oc1ccc(/C=C/C(=O)N2CC[C@@H](O)C2)cc1.
What is the InChIKey of (E)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one?
The InChIKey is ZROILCWBRIKXHH-LHRNQBEKSA-N. The full InChI is InChI=1S/C16H21NO3/c1-12(2)20-15-6-3-13(4-7-15)5-8-16(19)17-10-9-14(18)11-17/h3-8,12,14,18H,9-11H2,1-2H3/b8-5+/t14-/m1/s1.
What are the key properties of (E)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one?
(E)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one has a molecular weight of 275.35 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 111560958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).