methyl 4-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dihydroxypyrrol-1-yl]butanoate

C18H20Cl2N2O5 — CID 91604867

IUPACmethyl 4-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dihydroxypyrrol-1-yl]butanoate
SMILESCOC(=O)CCCn1cc(C(=O)N(C)Cc2ccc(Cl)c(Cl)c2)c(O)c1O
InChIInChI=1S/C18H20Cl2N2O5/c1-21(9-11-5-6-13(19)14(20)8-11)17(25)12-10-22(18(26)16(12)24)7-3-4-15(23)27-2/h5-6,8,10,24,26H,3-4,7,9H2,1-2H3
InChIKeySIZOCTJWUCLZMD-UHFFFAOYSA-N
MW415.27 g/mol
LogP3.43
Rot. Bonds7

About methyl 4-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dihydroxypyrrol-1-yl]butanoate

methyl 4-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dihydroxypyrrol-1-yl]butanoate (PubChem CID 91604867) has the molecular formula C18H20Cl2N2O5 and a molecular weight of 415.27 g/mol. Its IUPAC name is methyl 4-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dihydroxypyrrol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dihydroxypyrrol-1-yl]butanoate
PubChem CID91604867
Molecular FormulaC18H20Cl2N2O5
Molecular Weight415.27 g/mol
Exact Mass414.07
IUPAC Namemethyl 4-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dihydroxypyrrol-1-yl]butanoate
SMILESCOC(=O)CCCn1cc(C(=O)N(C)Cc2ccc(Cl)c(Cl)c2)c(O)c1O
InChIInChI=1S/C18H20Cl2N2O5/c1-21(9-11-5-6-13(19)14(20)8-11)17(25)12-10-22(18(26)16(12)24)7-3-4-15(23)27-2/h5-6,8,10,24,26H,3-4,7,9H2,1-2H3
InChIKeySIZOCTJWUCLZMD-UHFFFAOYSA-N
XLogP3.43
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.27
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-4,5-dihydroxy-N,1-dimethylpyrrole-3-carboxamide
CID 91262646
1-(2-amino-2-oxoethyl)-N-[(3,4-dichlorophenyl)methyl]-4,5-dihydroxy-N-methylpyrrole-3-carboxamide
CID 90948770
N-[(3,4-dichlorophenyl)methyl]-4,5-dihydroxy-N-methyl-1-[2-(3-morpholin-4-ylpropanoylamino)ethyl]pyrrole-3-carboxamide
CID 90893163
methyl 5-[3-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-4-hydroxy-5-oxo-2H-pyrrol-1-yl]pentanoate
CID 142849014
ethyl 4-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dihydroxypyrrol-1-yl]piperidine-1-carboxylate
CID 90877004
methyl 3-[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111306184
methyl 2-[(3,4-dichlorophenyl)methyl-methylamino]acetate
CID 60670410
N-[(3,4-dichlorophenyl)methyl]-N,2-dimethylbenzamide
CID 112792499
4-[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]butanoic acid
CID 122021758
N-benzyl-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbenzamide
CID 17312378
N'-[(3,4-dichlorophenyl)methyl]-N'-methyloxamide
CID 115192019
N-[(3,4-dichlorophenyl)methyl]-2-fluoro-N,5-dimethylbenzamide
CID 62510958

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dihydroxypyrrol-1-yl]butanoate?
The IUPAC name of methyl 4-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dihydroxypyrrol-1-yl]butanoate (CID 91604867) is methyl 4-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dihydroxypyrrol-1-yl]butanoate.
What is the SMILES notation for methyl 4-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dihydroxypyrrol-1-yl]butanoate?
The canonical SMILES for methyl 4-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dihydroxypyrrol-1-yl]butanoate is COC(=O)CCCn1cc(C(=O)N(C)Cc2ccc(Cl)c(Cl)c2)c(O)c1O.
What is the InChIKey of methyl 4-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dihydroxypyrrol-1-yl]butanoate?
The InChIKey is SIZOCTJWUCLZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N2O5/c1-21(9-11-5-6-13(19)14(20)8-11)17(25)12-10-22(18(26)16(12)24)7-3-4-15(23)27-2/h5-6,8,10,24,26H,3-4,7,9H2,1-2H3.
What are the key properties of methyl 4-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dihydroxypyrrol-1-yl]butanoate?
methyl 4-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dihydroxypyrrol-1-yl]butanoate has a molecular weight of 415.27 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dihydroxypyrrol-1-yl]butanoate is sourced from PubChem (CID 91604867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).