1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone

C20H22ClNO2 — CID 94080642

IUPAC1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
SMILESCCOc1ccc(CC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H22ClNO2/c1-2-24-18-11-5-15(6-12-18)14-20(23)22-13-3-4-19(22)16-7-9-17(21)10-8-16/h5-12,19H,2-4,13-14H2,1H3/t19-/m0/s1
InChIKeyLRRQEBABHHHDHD-IBGZPJMESA-N
MW343.85 g/mol
LogP4.64
Rot. Bonds5

About 1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone

1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone (PubChem CID 94080642) has the molecular formula C20H22ClNO2 and a molecular weight of 343.85 g/mol. Its IUPAC name is 1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
PubChem CID94080642
Molecular FormulaC20H22ClNO2
Molecular Weight343.85 g/mol
Exact Mass343.13
IUPAC Name1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
SMILESCCOc1ccc(CC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H22ClNO2/c1-2-24-18-11-5-15(6-12-18)14-20(23)22-13-3-4-19(22)16-7-9-17(21)10-8-16/h5-12,19H,2-4,13-14H2,1H3/t19-/m0/s1
InChIKeyLRRQEBABHHHDHD-IBGZPJMESA-N
XLogP4.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.85
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 94041150
2-(4-chlorophenyl)-1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 94457878
1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 134017853
2-(4-ethoxyphenyl)-1-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 56825085
1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 55890097
1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 125145404
4-chloro-N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 46637705
1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 94041159
1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 121146543
2-(4-ethoxyphenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 61408770
1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 110899355
3-[2-[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-2-one
CID 51981248

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone?
The IUPAC name of 1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone (CID 94080642) is 1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone.
What is the SMILES notation for 1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone?
The canonical SMILES for 1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone is CCOc1ccc(CC(=O)N2CCC[C@H]2c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone?
The InChIKey is LRRQEBABHHHDHD-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22ClNO2/c1-2-24-18-11-5-15(6-12-18)14-20(23)22-13-3-4-19(22)16-7-9-17(21)10-8-16/h5-12,19H,2-4,13-14H2,1H3/t19-/m0/s1.
What are the key properties of 1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone?
1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone has a molecular weight of 343.85 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone is sourced from PubChem (CID 94080642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).