cis-[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate

C20H22ClNO3 — CID 8020422

IUPACcis-[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
SMILESCc1cc(C(=O)COC(=O)[C@@H]2C[C@@H]2C)c(C)n1Cc1ccccc1Cl
InChIInChI=1S/C20H22ClNO3/c1-12-8-16(12)20(24)25-11-19(23)17-9-13(2)22(14(17)3)10-15-6-4-5-7-18(15)21/h4-7,9,12,16H,8,10-11H2,1-3H3/t12-,16+/m0/s1
InChIKeyUSHXZPNLWSTVQD-BLLLJJGKSA-N
MW359.85 g/mol
LogP4.19
Rot. Bonds6

About cis-[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate

cis-[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate (PubChem CID 8020422) has the molecular formula C20H22ClNO3 and a molecular weight of 359.85 g/mol. Its IUPAC name is cis-[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
PubChem CID8020422
Molecular FormulaC20H22ClNO3
Molecular Weight359.85 g/mol
Exact Mass359.13
IUPAC Namecis-[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
SMILESCc1cc(C(=O)COC(=O)[C@@H]2C[C@@H]2C)c(C)n1Cc1ccccc1Cl
InChIInChI=1S/C20H22ClNO3/c1-12-8-16(12)20(24)25-11-19(23)17-9-13(2)22(14(17)3)10-15-6-4-5-7-18(15)21/h4-7,9,12,16H,8,10-11H2,1-3H3/t12-,16+/m0/s1
InChIKeyUSHXZPNLWSTVQD-BLLLJJGKSA-N
XLogP4.19
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.85
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] furan-2-carboxylate
CID 2641305
[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867612
[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 3399890
[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2535675
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 2641515
3-[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 4858591
methyl 4-[2,5-dimethyl-3-[2-[(1S,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]pyrrol-1-yl]benzoate
CID 29174732
trans-[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 40607794
cis-[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 40607792
1-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8723248
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 55325194
[2-(2,5-dimethylphenyl)-2-oxoethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798516

Frequently Asked Questions

What is the IUPAC name of cis-[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of cis-[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate (CID 8020422) is cis-[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for cis-[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate is Cc1cc(C(=O)COC(=O)[C@@H]2C[C@@H]2C)c(C)n1Cc1ccccc1Cl.
What is the InChIKey of cis-[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate?
The InChIKey is USHXZPNLWSTVQD-BLLLJJGKSA-N. The full InChI is InChI=1S/C20H22ClNO3/c1-12-8-16(12)20(24)25-11-19(23)17-9-13(2)22(14(17)3)10-15-6-4-5-7-18(15)21/h4-7,9,12,16H,8,10-11H2,1-3H3/t12-,16+/m0/s1.
What are the key properties of cis-[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate?
cis-[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate has a molecular weight of 359.85 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[2-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 8020422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).