3-(4-chlorophenyl)-1-[(3R)-3-methoxypyrrolidin-1-yl]prop-2-en-1-one

C14H16ClNO2 — CID 90917935

IUPAC3-(4-chlorophenyl)-1-[(3R)-3-methoxypyrrolidin-1-yl]prop-2-en-1-one
SMILESCO[C@@H]1CCN(C(=O)C=Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C14H16ClNO2/c1-18-13-8-9-16(10-13)14(17)7-4-11-2-5-12(15)6-3-11/h2-7,13H,8-10H2,1H3/t13-/m1/s1
InChIKeyPNVBHTSRBCHAST-CYBMUJFWSA-N
MW265.74 g/mol
LogP2.60
Rot. Bonds3

About 3-(4-chlorophenyl)-1-[(3R)-3-methoxypyrrolidin-1-yl]prop-2-en-1-one

3-(4-chlorophenyl)-1-[(3R)-3-methoxypyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 90917935) has the molecular formula C14H16ClNO2 and a molecular weight of 265.74 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(3R)-3-methoxypyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(3R)-3-methoxypyrrolidin-1-yl]prop-2-en-1-one
PubChem CID90917935
Molecular FormulaC14H16ClNO2
Molecular Weight265.74 g/mol
Exact Mass265.09
IUPAC Name3-(4-chlorophenyl)-1-[(3R)-3-methoxypyrrolidin-1-yl]prop-2-en-1-one
SMILESCO[C@@H]1CCN(C(=O)C=Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C14H16ClNO2/c1-18-13-8-9-16(10-13)14(17)7-4-11-2-5-12(15)6-3-11/h2-7,13H,8-10H2,1H3/t13-/m1/s1
InChIKeyPNVBHTSRBCHAST-CYBMUJFWSA-N
XLogP2.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 81468865
3-(4-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 809689
4-[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]pyrrolidin-3-yl]oxy-1,6-dimethylpyridin-2-one
CID 117054351
[2-methoxy-4-[(E)-3-(3-methoxypyrrolidin-1-yl)-3-oxoprop-1-enyl]phenyl] acetate
CID 108754214
(E)-3-(4-chlorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 54878379
(E)-1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 62064087
(E)-3-(4-chlorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415670
(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 102978536
3-(4-chlorophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one
CID 76982610
1-(3-aminoazetidin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 77061686
(E)-3-(2,5-dimethoxyphenyl)-1-(3-methoxypyrrolidin-1-yl)prop-2-en-1-one
CID 108754267
(E)-3-(3-aminophenyl)-1-(3-methoxypiperidin-1-yl)prop-2-en-1-one
CID 102957650

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(3R)-3-methoxypyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(4-chlorophenyl)-1-[(3R)-3-methoxypyrrolidin-1-yl]prop-2-en-1-one (CID 90917935) is 3-(4-chlorophenyl)-1-[(3R)-3-methoxypyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(3R)-3-methoxypyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(3R)-3-methoxypyrrolidin-1-yl]prop-2-en-1-one is CO[C@@H]1CCN(C(=O)C=Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[(3R)-3-methoxypyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is PNVBHTSRBCHAST-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H16ClNO2/c1-18-13-8-9-16(10-13)14(17)7-4-11-2-5-12(15)6-3-11/h2-7,13H,8-10H2,1H3/t13-/m1/s1.
What are the key properties of 3-(4-chlorophenyl)-1-[(3R)-3-methoxypyrrolidin-1-yl]prop-2-en-1-one?
3-(4-chlorophenyl)-1-[(3R)-3-methoxypyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 265.74 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[(3R)-3-methoxypyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 90917935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).