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

C13H15ClN2O — CID 81468865

IUPAC(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
SMILESN[C@@H]1CCN(C(=O)/C=C/c2ccc(Cl)cc2)C1
InChIInChI=1S/C13H15ClN2O/c14-11-4-1-10(2-5-11)3-6-13(17)16-8-7-12(15)9-16/h1-6,12H,7-9,15H2/b6-3+/t12-/m1/s1
InChIKeyUQNYRVKLWLKPGF-MJRJWQSSSA-N
MW250.73 g/mol
LogP1.91
Rot. Bonds2

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

(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one (PubChem CID 81468865) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is (E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
PubChem CID81468865
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
SMILESN[C@@H]1CCN(C(=O)/C=C/c2ccc(Cl)cc2)C1
InChIInChI=1S/C13H15ClN2O/c14-11-4-1-10(2-5-11)3-6-13(17)16-8-7-12(15)9-16/h1-6,12H,7-9,15H2/b6-3+/t12-/m1/s1
InChIKeyUQNYRVKLWLKPGF-MJRJWQSSSA-N
XLogP1.91
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 51.91
H-Bond Donors ≤ 51
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-aminopiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 102978536
1-(3-aminoazetidin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 77061686
(E)-1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 62064087
4-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 126779744
(E)-3-(4-chlorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 54878379
3-(4-chlorophenyl)-1-[(3R)-3-methoxypyrrolidin-1-yl]prop-2-en-1-one
CID 90917935
3-(4-chlorophenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 809689
[(3R)-1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide
CID 95763389
(E)-3-(4-chlorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415670
3-(4-chlorophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one
CID 76982610
1-(3-aminopiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 61295900
1-(3-aminopyrrolidin-1-yl)-2-(4-chlorophenyl)ethanone;hydrochloride
CID 119483085

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one (CID 81468865) is (E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one is N[C@@H]1CCN(C(=O)/C=C/c2ccc(Cl)cc2)C1.
What is the InChIKey of (E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one?
The InChIKey is UQNYRVKLWLKPGF-MJRJWQSSSA-N. The full InChI is InChI=1S/C13H15ClN2O/c14-11-4-1-10(2-5-11)3-6-13(17)16-8-7-12(15)9-16/h1-6,12H,7-9,15H2/b6-3+/t12-/m1/s1.
What are the key properties of (E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one?
(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one has a molecular weight of 250.73 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 81468865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).