ethyl 4-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dihydroxypyrrol-1-yl]piperidine-1-carboxylate

C21H25Cl2N3O5 — CID 90877004

IUPACethyl 4-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dihydroxypyrrol-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2cc(C(=O)N(C)Cc3ccc(Cl)c(Cl)c3)c(O)c2O)CC1
InChIInChI=1S/C21H25Cl2N3O5/c1-3-31-21(30)25-8-6-14(7-9-25)26-12-15(18(27)20(26)29)19(28)24(2)11-13-4-5-16(22)17(23)10-13/h4-5,10,12,14,27,29H,3,6-9,11H2,1-2H3
InChIKeyXSYFBWVJCXXPLS-UHFFFAOYSA-N
MW470.35 g/mol
LogP4.27
Rot. Bonds5

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

ethyl 4-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dihydroxypyrrol-1-yl]piperidine-1-carboxylate (PubChem CID 90877004) has the molecular formula C21H25Cl2N3O5 and a molecular weight of 470.35 g/mol. Its IUPAC name is ethyl 4-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dihydroxypyrrol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dihydroxypyrrol-1-yl]piperidine-1-carboxylate
PubChem CID90877004
Molecular FormulaC21H25Cl2N3O5
Molecular Weight470.35 g/mol
Exact Mass469.12
IUPAC Nameethyl 4-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dihydroxypyrrol-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2cc(C(=O)N(C)Cc3ccc(Cl)c(Cl)c3)c(O)c2O)CC1
InChIInChI=1S/C21H25Cl2N3O5/c1-3-31-21(30)25-8-6-14(7-9-25)26-12-15(18(27)20(26)29)19(28)24(2)11-13-4-5-16(22)17(23)10-13/h4-5,10,12,14,27,29H,3,6-9,11H2,1-2H3
InChIKeyXSYFBWVJCXXPLS-UHFFFAOYSA-N
XLogP4.27
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.35
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dihydroxypyrrol-1-yl]piperidine-1-carboxylate with MolForge

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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
methyl 4-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dihydroxypyrrol-1-yl]butanoate
CID 91604867
tert-butyl 4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 31189919
N-[(3,4-dichlorophenyl)methyl]-4,5-dihydroxy-N-methyl-1-[2-(3-morpholin-4-ylpropanoylamino)ethyl]pyrrole-3-carboxamide
CID 90893163
ethyl 4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-carboxylate
CID 6942868
N-[(3,4-dichlorophenyl)methyl]-N,2-dimethylbenzamide
CID 112792499
2-amino-N-[(3,4-dichlorophenyl)methyl]-N,3-dimethylbenzamide
CID 60682669
3-amino-N-[(3,4-dichlorophenyl)methyl]-N,2-dimethylbenzamide
CID 61118428
2-(4-aminopiperidin-1-yl)-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide;hydrochloride
CID 119908936
N-[(3,4-dichlorophenyl)methyl]-N-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 25163379
N-[(3,4-dichlorophenyl)methyl]-2-fluoro-N,5-dimethylbenzamide
CID 62510958

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dihydroxypyrrol-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dihydroxypyrrol-1-yl]piperidine-1-carboxylate (CID 90877004) is ethyl 4-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dihydroxypyrrol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dihydroxypyrrol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dihydroxypyrrol-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(n2cc(C(=O)N(C)Cc3ccc(Cl)c(Cl)c3)c(O)c2O)CC1.
What is the InChIKey of ethyl 4-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dihydroxypyrrol-1-yl]piperidine-1-carboxylate?
The InChIKey is XSYFBWVJCXXPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O5/c1-3-31-21(30)25-8-6-14(7-9-25)26-12-15(18(27)20(26)29)19(28)24(2)11-13-4-5-16(22)17(23)10-13/h4-5,10,12,14,27,29H,3,6-9,11H2,1-2H3.
What are the key properties of ethyl 4-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dihydroxypyrrol-1-yl]piperidine-1-carboxylate?
ethyl 4-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dihydroxypyrrol-1-yl]piperidine-1-carboxylate has a molecular weight of 470.35 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dihydroxypyrrol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90877004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).