methyl (2S)-2-(4-tert-butylphenyl)-2-[(1R,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]acetate

C25H27Cl2NO3 — CID 93295740

IUPACmethyl (2S)-2-(4-tert-butylphenyl)-2-[(1R,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]acetate
SMILESCOC(=O)[C@H](c1ccc(C(C)(C)C)cc1)[C@H]1C=C[C@@H](NC(=O)c2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C25H27Cl2NO3/c1-25(2,3)18-8-5-15(6-9-18)22(24(30)31-4)16-7-10-21(13-16)28-23(29)17-11-19(26)14-20(27)12-17/h5-12,14,16,21-22H,13H2,1-4H3,(H,28,29)/t16-,21+,22+/m0/s1
InChIKeyLUZRCSSGBZHGFH-KNXBSLHKSA-N
MW460.40 g/mol
LogP5.92
Rot. Bonds5

About methyl (2S)-2-(4-tert-butylphenyl)-2-[(1R,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]acetate

methyl (2S)-2-(4-tert-butylphenyl)-2-[(1R,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]acetate (PubChem CID 93295740) has the molecular formula C25H27Cl2NO3 and a molecular weight of 460.40 g/mol. Its IUPAC name is methyl (2S)-2-(4-tert-butylphenyl)-2-[(1R,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-tert-butylphenyl)-2-[(1R,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]acetate
PubChem CID93295740
Molecular FormulaC25H27Cl2NO3
Molecular Weight460.40 g/mol
Exact Mass459.14
IUPAC Namemethyl (2S)-2-(4-tert-butylphenyl)-2-[(1R,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]acetate
SMILESCOC(=O)[C@H](c1ccc(C(C)(C)C)cc1)[C@H]1C=C[C@@H](NC(=O)c2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C25H27Cl2NO3/c1-25(2,3)18-8-5-15(6-9-18)22(24(30)31-4)16-7-10-21(13-16)28-23(29)17-11-19(26)14-20(27)12-17/h5-12,14,16,21-22H,13H2,1-4H3,(H,28,29)/t16-,21+,22+/m0/s1
InChIKeyLUZRCSSGBZHGFH-KNXBSLHKSA-N
XLogP5.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.40
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-tert-butylphenyl)-2-[(1R,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]acetate?
The IUPAC name of methyl (2S)-2-(4-tert-butylphenyl)-2-[(1R,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]acetate (CID 93295740) is methyl (2S)-2-(4-tert-butylphenyl)-2-[(1R,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for methyl (2S)-2-(4-tert-butylphenyl)-2-[(1R,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]acetate?
The canonical SMILES for methyl (2S)-2-(4-tert-butylphenyl)-2-[(1R,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]acetate is COC(=O)[C@H](c1ccc(C(C)(C)C)cc1)[C@H]1C=C[C@@H](NC(=O)c2cc(Cl)cc(Cl)c2)C1.
What is the InChIKey of methyl (2S)-2-(4-tert-butylphenyl)-2-[(1R,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]acetate?
The InChIKey is LUZRCSSGBZHGFH-KNXBSLHKSA-N. The full InChI is InChI=1S/C25H27Cl2NO3/c1-25(2,3)18-8-5-15(6-9-18)22(24(30)31-4)16-7-10-21(13-16)28-23(29)17-11-19(26)14-20(27)12-17/h5-12,14,16,21-22H,13H2,1-4H3,(H,28,29)/t16-,21+,22+/m0/s1.
What are the key properties of methyl (2S)-2-(4-tert-butylphenyl)-2-[(1R,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]acetate?
methyl (2S)-2-(4-tert-butylphenyl)-2-[(1R,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]acetate has a molecular weight of 460.40 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-tert-butylphenyl)-2-[(1R,4S)-4-[(3,5-dichlorobenzoyl)amino]cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 93295740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).