methyl 2-[4-[(2S)-2-[4-(3-chlorophenyl)-3-oxobutyl]-5-oxopyrrolidin-1-yl]butoxy]acetate

C21H28ClNO5 — CID 10001575

IUPACmethyl 2-[4-[(2S)-2-[4-(3-chlorophenyl)-3-oxobutyl]-5-oxopyrrolidin-1-yl]butoxy]acetate
SMILESCOC(=O)COCCCCN1C(=O)CC[C@@H]1CCC(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C21H28ClNO5/c1-27-21(26)15-28-12-3-2-11-23-18(8-10-20(23)25)7-9-19(24)14-16-5-4-6-17(22)13-16/h4-6,13,18H,2-3,7-12,14-15H2,1H3/t18-/m0/s1
InChIKeyVYDXIJUZFGZNDY-SFHVURJKSA-N
MW409.91 g/mol
LogP3.19
Rot. Bonds12

About methyl 2-[4-[(2S)-2-[4-(3-chlorophenyl)-3-oxobutyl]-5-oxopyrrolidin-1-yl]butoxy]acetate

methyl 2-[4-[(2S)-2-[4-(3-chlorophenyl)-3-oxobutyl]-5-oxopyrrolidin-1-yl]butoxy]acetate (PubChem CID 10001575) has the molecular formula C21H28ClNO5 and a molecular weight of 409.91 g/mol. Its IUPAC name is methyl 2-[4-[(2S)-2-[4-(3-chlorophenyl)-3-oxobutyl]-5-oxopyrrolidin-1-yl]butoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2S)-2-[4-(3-chlorophenyl)-3-oxobutyl]-5-oxopyrrolidin-1-yl]butoxy]acetate
PubChem CID10001575
Molecular FormulaC21H28ClNO5
Molecular Weight409.91 g/mol
Exact Mass409.17
IUPAC Namemethyl 2-[4-[(2S)-2-[4-(3-chlorophenyl)-3-oxobutyl]-5-oxopyrrolidin-1-yl]butoxy]acetate
SMILESCOC(=O)COCCCCN1C(=O)CC[C@@H]1CCC(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C21H28ClNO5/c1-27-21(26)15-28-12-3-2-11-23-18(8-10-20(23)25)7-9-19(24)14-16-5-4-6-17(22)13-16/h4-6,13,18H,2-3,7-12,14-15H2,1H3/t18-/m0/s1
InChIKeyVYDXIJUZFGZNDY-SFHVURJKSA-N
XLogP3.19
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.91
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2S)-2-[4-(3-chlorophenyl)-3-oxobutyl]-5-oxopyrrolidin-1-yl]butoxy]acetate?
The IUPAC name of methyl 2-[4-[(2S)-2-[4-(3-chlorophenyl)-3-oxobutyl]-5-oxopyrrolidin-1-yl]butoxy]acetate (CID 10001575) is methyl 2-[4-[(2S)-2-[4-(3-chlorophenyl)-3-oxobutyl]-5-oxopyrrolidin-1-yl]butoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(2S)-2-[4-(3-chlorophenyl)-3-oxobutyl]-5-oxopyrrolidin-1-yl]butoxy]acetate?
The canonical SMILES for methyl 2-[4-[(2S)-2-[4-(3-chlorophenyl)-3-oxobutyl]-5-oxopyrrolidin-1-yl]butoxy]acetate is COC(=O)COCCCCN1C(=O)CC[C@@H]1CCC(=O)Cc1cccc(Cl)c1.
What is the InChIKey of methyl 2-[4-[(2S)-2-[4-(3-chlorophenyl)-3-oxobutyl]-5-oxopyrrolidin-1-yl]butoxy]acetate?
The InChIKey is VYDXIJUZFGZNDY-SFHVURJKSA-N. The full InChI is InChI=1S/C21H28ClNO5/c1-27-21(26)15-28-12-3-2-11-23-18(8-10-20(23)25)7-9-19(24)14-16-5-4-6-17(22)13-16/h4-6,13,18H,2-3,7-12,14-15H2,1H3/t18-/m0/s1.
What are the key properties of methyl 2-[4-[(2S)-2-[4-(3-chlorophenyl)-3-oxobutyl]-5-oxopyrrolidin-1-yl]butoxy]acetate?
methyl 2-[4-[(2S)-2-[4-(3-chlorophenyl)-3-oxobutyl]-5-oxopyrrolidin-1-yl]butoxy]acetate has a molecular weight of 409.91 g/mol, XLogP of 3.19, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2S)-2-[4-(3-chlorophenyl)-3-oxobutyl]-5-oxopyrrolidin-1-yl]butoxy]acetate is sourced from PubChem (CID 10001575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).