methyl 1-[(2,4-difluorophenyl)carbamoyloxy]-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

C18H17F2NO5 — CID 20652261

IUPACmethyl 1-[(2,4-difluorophenyl)carbamoyloxy]-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(OC(=O)Nc2ccc(F)cc2F)C2C(C)=CCC12
InChIInChI=1S/C18H17F2NO5/c1-9-3-5-11-12(16(22)24-2)8-25-17(15(9)11)26-18(23)21-14-6-4-10(19)7-13(14)20/h3-4,6-8,11,15,17H,5H2,1-2H3,(H,21,23)
InChIKeyBZSRMIRRBCPTQX-UHFFFAOYSA-N
MW365.33 g/mol
LogP3.51
Rot. Bonds3

About methyl 1-[(2,4-difluorophenyl)carbamoyloxy]-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

methyl 1-[(2,4-difluorophenyl)carbamoyloxy]-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 20652261) has the molecular formula C18H17F2NO5 and a molecular weight of 365.33 g/mol. Its IUPAC name is methyl 1-[(2,4-difluorophenyl)carbamoyloxy]-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2,4-difluorophenyl)carbamoyloxy]-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID20652261
Molecular FormulaC18H17F2NO5
Molecular Weight365.33 g/mol
Exact Mass365.11
IUPAC Namemethyl 1-[(2,4-difluorophenyl)carbamoyloxy]-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(OC(=O)Nc2ccc(F)cc2F)C2C(C)=CCC12
InChIInChI=1S/C18H17F2NO5/c1-9-3-5-11-12(16(22)24-2)8-25-17(15(9)11)26-18(23)21-14-6-4-10(19)7-13(14)20/h3-4,6-8,11,15,17H,5H2,1-2H3,(H,21,23)
InChIKeyBZSRMIRRBCPTQX-UHFFFAOYSA-N
XLogP3.51
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.33
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[2-(dimethylamino)ethylcarbamoyloxy]-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 20652280
methyl 1-[(2,4-difluorophenyl)methylcarbamoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 20652262
cyclopentyl N-(2,4-difluorophenyl)carbamate
CID 113218545
methyl (1R,4aS,7aS)-7-(N-hydroxy-C-methylcarbonimidoyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 142634073
methyl (1R,4aS,7aS)-7-[[(3-fluorobenzoyl)amino]methyl]-1-phenylmethoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 71679840
methyl 1-[(3,4-dichlorophenyl)carbamoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 20652293
methyl 7-(bromomethyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate;methyl 7-(hydroxymethyl)-1-methoxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 54535510
(2-bromo-4,5-dimethylphenyl) N-(2,4-difluorophenyl)carbamate
CID 4124456
methyl 4-[[2-[(2,4-difluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109143902
1-(4-amino-2-methoxyphenyl)-3-(2,4-difluorophenyl)urea
CID 43288460
N-(2,4-difluorophenyl)-N'-(2-methoxy-5-methylphenyl)oxamide
CID 44998456
1-N,2-N-bis(2,4-difluorophenyl)cyclopropane-1,2-dicarboxamide
CID 109144111

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2,4-difluorophenyl)carbamoyloxy]-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl 1-[(2,4-difluorophenyl)carbamoyloxy]-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 20652261) is methyl 1-[(2,4-difluorophenyl)carbamoyloxy]-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl 1-[(2,4-difluorophenyl)carbamoyloxy]-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl 1-[(2,4-difluorophenyl)carbamoyloxy]-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=COC(OC(=O)Nc2ccc(F)cc2F)C2C(C)=CCC12.
What is the InChIKey of methyl 1-[(2,4-difluorophenyl)carbamoyloxy]-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is BZSRMIRRBCPTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO5/c1-9-3-5-11-12(16(22)24-2)8-25-17(15(9)11)26-18(23)21-14-6-4-10(19)7-13(14)20/h3-4,6-8,11,15,17H,5H2,1-2H3,(H,21,23).
What are the key properties of methyl 1-[(2,4-difluorophenyl)carbamoyloxy]-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
methyl 1-[(2,4-difluorophenyl)carbamoyloxy]-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 365.33 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2,4-difluorophenyl)carbamoyloxy]-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 20652261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).