1-[4-[(3S,4R)-4-(4-chlorophenyl)-3-ethylpyrrolidine-3-carbonyl]piperidin-1-yl]ethanone

C20H27ClN2O2 — CID 123415338

IUPAC1-[4-[(3S,4R)-4-(4-chlorophenyl)-3-ethylpyrrolidine-3-carbonyl]piperidin-1-yl]ethanone
SMILESCC[C@@]1(C(=O)C2CCN(C(C)=O)CC2)CNC[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C20H27ClN2O2/c1-3-20(19(25)16-8-10-23(11-9-16)14(2)24)13-22-12-18(20)15-4-6-17(21)7-5-15/h4-7,16,18,22H,3,8-13H2,1-2H3/t18-,20-/m1/s1
InChIKeyDANBRPRKJWUZLO-UYAOXDASSA-N
MW362.90 g/mol
LogP3.25
Rot. Bonds4

About 1-[4-[(3S,4R)-4-(4-chlorophenyl)-3-ethylpyrrolidine-3-carbonyl]piperidin-1-yl]ethanone

1-[4-[(3S,4R)-4-(4-chlorophenyl)-3-ethylpyrrolidine-3-carbonyl]piperidin-1-yl]ethanone (PubChem CID 123415338) has the molecular formula C20H27ClN2O2 and a molecular weight of 362.90 g/mol. Its IUPAC name is 1-[4-[(3S,4R)-4-(4-chlorophenyl)-3-ethylpyrrolidine-3-carbonyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3S,4R)-4-(4-chlorophenyl)-3-ethylpyrrolidine-3-carbonyl]piperidin-1-yl]ethanone
PubChem CID123415338
Molecular FormulaC20H27ClN2O2
Molecular Weight362.90 g/mol
Exact Mass362.18
IUPAC Name1-[4-[(3S,4R)-4-(4-chlorophenyl)-3-ethylpyrrolidine-3-carbonyl]piperidin-1-yl]ethanone
SMILESCC[C@@]1(C(=O)C2CCN(C(C)=O)CC2)CNC[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C20H27ClN2O2/c1-3-20(19(25)16-8-10-23(11-9-16)14(2)24)13-22-12-18(20)15-4-6-17(21)7-5-15/h4-7,16,18,22H,3,8-13H2,1-2H3/t18-,20-/m1/s1
InChIKeyDANBRPRKJWUZLO-UYAOXDASSA-N
XLogP3.25
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.90
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,4S)-3-benzyl-4-(4-chlorophenyl)pyrrolidin-3-yl]ethanone
CID 123493883
[(3S,4R)-4-(4-chlorophenyl)-3-[1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
CID 123662592
[(3S,4R)-4-(4-chlorophenyl)-3-[1-(3-fluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 123474176
[(3S,4R)-4-(4-chlorophenyl)-3-[1-(1-cyanocyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 123781394
[(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-oxo-1-propan-2-ylpiperidine-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
CID 123339170
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(3,3-difluorocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 67247683
(2-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(3-methyloxetane-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 67249028
[(3S,4R)-4-(4-chlorophenyl)-3-(piperidine-4-carbonyl)pyrrolidin-3-yl]-methylcarbamic acid
CID 67324806
1-[4-[3-(4-chlorophenyl)azepane-1-carbonyl]piperidin-1-yl]ethanone
CID 121146440
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-3-[1-(2-cyanoacetyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 67325341
[(3R,4S)-4-(4-chlorophenyl)-3-[1-(5-cyanopyrazin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
CID 123805095
ethyl (4S)-6-[(1-acetylpiperidine-4-carbonyl)oxymethyl]-4-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41137399

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,4R)-4-(4-chlorophenyl)-3-ethylpyrrolidine-3-carbonyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3S,4R)-4-(4-chlorophenyl)-3-ethylpyrrolidine-3-carbonyl]piperidin-1-yl]ethanone (CID 123415338) is 1-[4-[(3S,4R)-4-(4-chlorophenyl)-3-ethylpyrrolidine-3-carbonyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3S,4R)-4-(4-chlorophenyl)-3-ethylpyrrolidine-3-carbonyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3S,4R)-4-(4-chlorophenyl)-3-ethylpyrrolidine-3-carbonyl]piperidin-1-yl]ethanone is CC[C@@]1(C(=O)C2CCN(C(C)=O)CC2)CNC[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of 1-[4-[(3S,4R)-4-(4-chlorophenyl)-3-ethylpyrrolidine-3-carbonyl]piperidin-1-yl]ethanone?
The InChIKey is DANBRPRKJWUZLO-UYAOXDASSA-N. The full InChI is InChI=1S/C20H27ClN2O2/c1-3-20(19(25)16-8-10-23(11-9-16)14(2)24)13-22-12-18(20)15-4-6-17(21)7-5-15/h4-7,16,18,22H,3,8-13H2,1-2H3/t18-,20-/m1/s1.
What are the key properties of 1-[4-[(3S,4R)-4-(4-chlorophenyl)-3-ethylpyrrolidine-3-carbonyl]piperidin-1-yl]ethanone?
1-[4-[(3S,4R)-4-(4-chlorophenyl)-3-ethylpyrrolidine-3-carbonyl]piperidin-1-yl]ethanone has a molecular weight of 362.90 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S,4R)-4-(4-chlorophenyl)-3-ethylpyrrolidine-3-carbonyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 123415338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).