methyl 1-[(3,4-dichlorophenyl)carbamoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

C18H19Cl2NO5 — CID 20652293

IUPACmethyl 1-[(3,4-dichlorophenyl)carbamoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(OC(=O)Nc2ccc(Cl)c(Cl)c2)C2C(C)CCC12
InChIInChI=1S/C18H19Cl2NO5/c1-9-3-5-11-12(16(22)24-2)8-25-17(15(9)11)26-18(23)21-10-4-6-13(19)14(20)7-10/h4,6-9,11,15,17H,3,5H2,1-2H3,(H,21,23)
InChIKeyWXVABPIMXOOVJY-UHFFFAOYSA-N
MW400.26 g/mol
LogP4.62
Rot. Bonds3

About methyl 1-[(3,4-dichlorophenyl)carbamoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

methyl 1-[(3,4-dichlorophenyl)carbamoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 20652293) has the molecular formula C18H19Cl2NO5 and a molecular weight of 400.26 g/mol. Its IUPAC name is methyl 1-[(3,4-dichlorophenyl)carbamoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3,4-dichlorophenyl)carbamoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID20652293
Molecular FormulaC18H19Cl2NO5
Molecular Weight400.26 g/mol
Exact Mass399.06
IUPAC Namemethyl 1-[(3,4-dichlorophenyl)carbamoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(OC(=O)Nc2ccc(Cl)c(Cl)c2)C2C(C)CCC12
InChIInChI=1S/C18H19Cl2NO5/c1-9-3-5-11-12(16(22)24-2)8-25-17(15(9)11)26-18(23)21-10-4-6-13(19)14(20)7-10/h4,6-9,11,15,17H,3,5H2,1-2H3,(H,21,23)
InChIKeyWXVABPIMXOOVJY-UHFFFAOYSA-N
XLogP4.62
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 1-[(3,4-dichlorophenyl)carbamoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate with MolForge

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Related Compounds

cyclopentyl N-(3,4-dichlorophenyl)carbamate
CID 5110802
(5-methyl-2-propan-2-ylcyclohexyl) N-(3,4-dichlorophenyl)carbamate
CID 43835253
methyl 2-chloro-5-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]benzoate
CID 34159022
methyl 2-chloro-5-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]benzoate
CID 34159016
methyl (2R)-2-methyl-10-(methylcarbamoyloxy)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate
CID 54494028
1-[tert-butyl(dimethyl)silyl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid
CID 174086192
methyl 1-[(2,4-difluorophenyl)carbamoyloxy]-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 20652261
methyl N-(3-chloro-4-hydroxyphenyl)carbamate
CID 18932212
methyl N-(4-chloro-3-methylphenyl)carbamate
CID 67274830
N-cyclopropyl-N'-(3,4-dichlorophenyl)oxamide
CID 2193894
[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl] N-(3,4-dichlorophenyl)carbamate
CID 2489222
1-(3,4-dichlorophenyl)-3-(2-methylcyclohexyl)thiourea
CID 19652564

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3,4-dichlorophenyl)carbamoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl 1-[(3,4-dichlorophenyl)carbamoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (CID 20652293) is methyl 1-[(3,4-dichlorophenyl)carbamoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl 1-[(3,4-dichlorophenyl)carbamoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl 1-[(3,4-dichlorophenyl)carbamoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=COC(OC(=O)Nc2ccc(Cl)c(Cl)c2)C2C(C)CCC12.
What is the InChIKey of methyl 1-[(3,4-dichlorophenyl)carbamoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is WXVABPIMXOOVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NO5/c1-9-3-5-11-12(16(22)24-2)8-25-17(15(9)11)26-18(23)21-10-4-6-13(19)14(20)7-10/h4,6-9,11,15,17H,3,5H2,1-2H3,(H,21,23).
What are the key properties of methyl 1-[(3,4-dichlorophenyl)carbamoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
methyl 1-[(3,4-dichlorophenyl)carbamoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 400.26 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3,4-dichlorophenyl)carbamoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 20652293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).