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

C14H17ClN2O — CID 102978536

IUPAC(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
SMILESN[C@@H]1CCCN(C(=O)/C=C/c2ccc(Cl)cc2)C1
InChIInChI=1S/C14H17ClN2O/c15-12-6-3-11(4-7-12)5-8-14(18)17-9-1-2-13(16)10-17/h3-8,13H,1-2,9-10,16H2/b8-5+/t13-/m1/s1
InChIKeyHPLTWAPDNRCLDY-OQHXTRMZSA-N
MW264.76 g/mol
LogP2.30
Rot. Bonds2

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

(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one (PubChem CID 102978536) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is (E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
PubChem CID102978536
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
SMILESN[C@@H]1CCCN(C(=O)/C=C/c2ccc(Cl)cc2)C1
InChIInChI=1S/C14H17ClN2O/c15-12-6-3-11(4-7-12)5-8-14(18)17-9-1-2-13(16)10-17/h3-8,13H,1-2,9-10,16H2/b8-5+/t13-/m1/s1
InChIKeyHPLTWAPDNRCLDY-OQHXTRMZSA-N
XLogP2.30
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 52.30
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-aminopyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 81468865
1-(3-aminopiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 61295900
1-(3-aminoazetidin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 77061686
(E)-3-(4-chlorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415670
[(3R)-1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide
CID 95763389
(E)-1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 62064087
1-(3-aminopiperidin-1-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 126772039
1-(3-aminopiperidin-1-yl)-3-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 126795116
2-[4-[3-(3-aminopiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetamide;hydrochloride
CID 126781826
(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 102978534
1-(3-aminopiperidin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 126795120
N-[(3R)-1-[(Z)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-3-yl]methanesulfonamide
CID 97455118

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one (CID 102978536) is (E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one is N[C@@H]1CCCN(C(=O)/C=C/c2ccc(Cl)cc2)C1.
What is the InChIKey of (E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one?
The InChIKey is HPLTWAPDNRCLDY-OQHXTRMZSA-N. The full InChI is InChI=1S/C14H17ClN2O/c15-12-6-3-11(4-7-12)5-8-14(18)17-9-1-2-13(16)10-17/h3-8,13H,1-2,9-10,16H2/b8-5+/t13-/m1/s1.
What are the key properties of (E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one?
(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one has a molecular weight of 264.76 g/mol, XLogP of 2.30, 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-aminopiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 102978536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).