3-(2-chlorophenyl)-3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione

C21H27ClN2O5 — CID 45184953

IUPAC3-(2-chlorophenyl)-3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione
SMILESCOCCCN1C(=O)CC(CC(=O)N2CCC[C@H]2CO)(c2ccccc2Cl)C1=O
InChIInChI=1S/C21H27ClN2O5/c1-29-11-5-10-24-19(27)13-21(20(24)28,16-7-2-3-8-17(16)22)12-18(26)23-9-4-6-15(23)14-25/h2-3,7-8,15,25H,4-6,9-14H2,1H3/t15-,21?/m0/s1
InChIKeySKCIYXVUQJEJDC-ZDGMYTEDSA-N
MW422.91 g/mol
LogP1.75
Rot. Bonds8

About 3-(2-chlorophenyl)-3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione

3-(2-chlorophenyl)-3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione (PubChem CID 45184953) has the molecular formula C21H27ClN2O5 and a molecular weight of 422.91 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(2-chlorophenyl)-3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione
PubChem CID45184953
Molecular FormulaC21H27ClN2O5
Molecular Weight422.91 g/mol
Exact Mass422.16
IUPAC Name3-(2-chlorophenyl)-3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione
SMILESCOCCCN1C(=O)CC(CC(=O)N2CCC[C@H]2CO)(c2ccccc2Cl)C1=O
InChIInChI=1S/C21H27ClN2O5/c1-29-11-5-10-24-19(27)13-21(20(24)28,16-7-2-3-8-17(16)22)12-18(26)23-9-4-6-15(23)14-25/h2-3,7-8,15,25H,4-6,9-14H2,1H3/t15-,21?/m0/s1
InChIKeySKCIYXVUQJEJDC-ZDGMYTEDSA-N
XLogP1.75
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(2-chlorophenyl)-3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione (CID 45184953) is 3-(2-chlorophenyl)-3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(2-chlorophenyl)-3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(2-chlorophenyl)-3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione is COCCCN1C(=O)CC(CC(=O)N2CCC[C@H]2CO)(c2ccccc2Cl)C1=O.
What is the InChIKey of 3-(2-chlorophenyl)-3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione?
The InChIKey is SKCIYXVUQJEJDC-ZDGMYTEDSA-N. The full InChI is InChI=1S/C21H27ClN2O5/c1-29-11-5-10-24-19(27)13-21(20(24)28,16-7-2-3-8-17(16)22)12-18(26)23-9-4-6-15(23)14-25/h2-3,7-8,15,25H,4-6,9-14H2,1H3/t15-,21?/m0/s1.
What are the key properties of 3-(2-chlorophenyl)-3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione?
3-(2-chlorophenyl)-3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione has a molecular weight of 422.91 g/mol, XLogP of 1.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-methoxypropyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 45184953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).