2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3S)-oxolan-3-yl]acetamide

C21H27ClN2O5 — CID 42456455

IUPAC2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3S)-oxolan-3-yl]acetamide
SMILESCOCCCN1C(=O)C[C@@](CC(=O)N(C)[C@H]2CCOC2)(c2ccccc2Cl)C1=O
InChIInChI=1S/C21H27ClN2O5/c1-23(15-8-11-29-14-15)18(25)12-21(16-6-3-4-7-17(16)22)13-19(26)24(20(21)27)9-5-10-28-2/h3-4,6-7,15H,5,8-14H2,1-2H3/t15-,21-/m0/s1
InChIKeyRHTIOXQIGWZGKP-BTYIYWSLSA-N
MW422.91 g/mol
LogP2.01
Rot. Bonds8

About 2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3S)-oxolan-3-yl]acetamide

2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3S)-oxolan-3-yl]acetamide (PubChem CID 42456455) has the molecular formula C21H27ClN2O5 and a molecular weight of 422.91 g/mol. Its IUPAC name is 2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3S)-oxolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3S)-oxolan-3-yl]acetamide
PubChem CID42456455
Molecular FormulaC21H27ClN2O5
Molecular Weight422.91 g/mol
Exact Mass422.16
IUPAC Name2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3S)-oxolan-3-yl]acetamide
SMILESCOCCCN1C(=O)C[C@@](CC(=O)N(C)[C@H]2CCOC2)(c2ccccc2Cl)C1=O
InChIInChI=1S/C21H27ClN2O5/c1-23(15-8-11-29-14-15)18(25)12-21(16-6-3-4-7-17(16)22)13-19(26)24(20(21)27)9-5-10-28-2/h3-4,6-7,15H,5,8-14H2,1-2H3/t15-,21-/m0/s1
InChIKeyRHTIOXQIGWZGKP-BTYIYWSLSA-N
XLogP2.01
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 52.01
H-Bond Donors ≤ 50
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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Related Compounds

CID 42248440
CID 42248440
CID 42468116
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CID 45170586
CID 45170586
CID 45172547
CID 45172547
CID 45177120
CID 45177120
CID 45181283
CID 45181283
CID 45183038
CID 45183038
CID 45184953
CID 45184953
CID 45202307
CID 45202307
CID 118755584
CID 118755584
CID 134961125
CID 134961125
CID 42169216
CID 42169216

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3S)-oxolan-3-yl]acetamide?
The IUPAC name of 2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3S)-oxolan-3-yl]acetamide (CID 42456455) is 2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3S)-oxolan-3-yl]acetamide.
What is the SMILES notation for 2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3S)-oxolan-3-yl]acetamide?
The canonical SMILES for 2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3S)-oxolan-3-yl]acetamide is COCCCN1C(=O)C[C@@](CC(=O)N(C)[C@H]2CCOC2)(c2ccccc2Cl)C1=O.
What is the InChIKey of 2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3S)-oxolan-3-yl]acetamide?
The InChIKey is RHTIOXQIGWZGKP-BTYIYWSLSA-N. The full InChI is InChI=1S/C21H27ClN2O5/c1-23(15-8-11-29-14-15)18(25)12-21(16-6-3-4-7-17(16)22)13-19(26)24(20(21)27)9-5-10-28-2/h3-4,6-7,15H,5,8-14H2,1-2H3/t15-,21-/m0/s1.
What are the key properties of 2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3S)-oxolan-3-yl]acetamide?
2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3S)-oxolan-3-yl]acetamide has a molecular weight of 422.91 g/mol, XLogP of 2.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[(3S)-oxolan-3-yl]acetamide is sourced from PubChem (CID 42456455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).