1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-cyclopropylethanone

C24H33ClN2O3 — CID 125019912

IUPAC1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-cyclopropylethanone
SMILESO=C(C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)CC2CC2)C1)N1CCCCC1
InChIInChI=1S/C24H33ClN2O3/c25-20-6-4-7-21(15-20)30-18-24(16-23(29)26-11-2-1-3-12-26)10-5-13-27(17-24)22(28)14-19-8-9-19/h4,6-7,15,19H,1-3,5,8-14,16-18H2/t24-/m0/s1
InChIKeyXZIUUUDDEKGCPN-DEOSSOPVSA-N
MW432.99 g/mol
LogP4.53
Rot. Bonds7

About 1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-cyclopropylethanone

1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-cyclopropylethanone (PubChem CID 125019912) has the molecular formula C24H33ClN2O3 and a molecular weight of 432.99 g/mol. Its IUPAC name is 1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-cyclopropylethanone.

Molecular Properties

Compound Name1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-cyclopropylethanone
PubChem CID125019912
Molecular FormulaC24H33ClN2O3
Molecular Weight432.99 g/mol
Exact Mass432.22
IUPAC Name1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-cyclopropylethanone
SMILESO=C(C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)CC2CC2)C1)N1CCCCC1
InChIInChI=1S/C24H33ClN2O3/c25-20-6-4-7-21(15-20)30-18-24(16-23(29)26-11-2-1-3-12-26)10-5-13-27(17-24)22(28)14-19-8-9-19/h4,6-7,15,19H,1-3,5,8-14,16-18H2/t24-/m0/s1
InChIKeyXZIUUUDDEKGCPN-DEOSSOPVSA-N
XLogP4.53
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.99
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R)-3-[(3-chlorophenoxy)methyl]-1-[2-[cyclopentyl(methyl)amino]acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125006887
2-[(3S)-1-(1-acetylpiperidine-4-carbonyl)-3-[(3-chlorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124997157
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(1-propan-2-ylpiperidine-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125016775
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-(2-fluorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124990759
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-[2-[cyclopentyl(methyl)amino]acetyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124959548
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124991164
2-[3-[(3-chlorophenoxy)methyl]-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110079016
1-[(3R)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-3-methoxypropan-1-one
CID 124974163
1-[2-[(3S)-3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]azepan-2-one
CID 124943915
N-[2-[3-[(3-chlorophenoxy)methyl]-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 110078047
2-[(3S)-3-[(3-chlorophenoxy)methyl]-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 124981066
5-amino-1-[(3R)-3-[(3-chlorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]pentan-1-one
CID 124968059

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-cyclopropylethanone?
The IUPAC name of 1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-cyclopropylethanone (CID 125019912) is 1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-cyclopropylethanone.
What is the SMILES notation for 1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-cyclopropylethanone?
The canonical SMILES for 1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-cyclopropylethanone is O=C(C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)CC2CC2)C1)N1CCCCC1.
What is the InChIKey of 1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-cyclopropylethanone?
The InChIKey is XZIUUUDDEKGCPN-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H33ClN2O3/c25-20-6-4-7-21(15-20)30-18-24(16-23(29)26-11-2-1-3-12-26)10-5-13-27(17-24)22(28)14-19-8-9-19/h4,6-7,15,19H,1-3,5,8-14,16-18H2/t24-/m0/s1.
What are the key properties of 1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-cyclopropylethanone?
1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-cyclopropylethanone has a molecular weight of 432.99 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[(3-chlorophenoxy)methyl]-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-2-cyclopropylethanone is sourced from PubChem (CID 125019912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).