methyl 1-[(2,4-difluorophenyl)methylcarbamoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

C19H21F2NO5 — CID 20652262

IUPACmethyl 1-[(2,4-difluorophenyl)methylcarbamoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(OC(=O)NCc2ccc(F)cc2F)C2C(C)CCC12
InChIInChI=1S/C19H21F2NO5/c1-10-3-6-13-14(17(23)25-2)9-26-18(16(10)13)27-19(24)22-8-11-4-5-12(20)7-15(11)21/h4-5,7,9-10,13,16,18H,3,6,8H2,1-2H3,(H,22,24)
InChIKeyZMPPJMPXGVLLLS-UHFFFAOYSA-N
MW381.38 g/mol
LogP3.27
Rot. Bonds4

About methyl 1-[(2,4-difluorophenyl)methylcarbamoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

methyl 1-[(2,4-difluorophenyl)methylcarbamoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 20652262) has the molecular formula C19H21F2NO5 and a molecular weight of 381.38 g/mol. Its IUPAC name is methyl 1-[(2,4-difluorophenyl)methylcarbamoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2,4-difluorophenyl)methylcarbamoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID20652262
Molecular FormulaC19H21F2NO5
Molecular Weight381.38 g/mol
Exact Mass381.14
IUPAC Namemethyl 1-[(2,4-difluorophenyl)methylcarbamoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(OC(=O)NCc2ccc(F)cc2F)C2C(C)CCC12
InChIInChI=1S/C19H21F2NO5/c1-10-3-6-13-14(17(23)25-2)9-26-18(16(10)13)27-19(24)22-8-11-4-5-12(20)7-15(11)21/h4-5,7,9-10,13,16,18H,3,6,8H2,1-2H3,(H,22,24)
InChIKeyZMPPJMPXGVLLLS-UHFFFAOYSA-N
XLogP3.27
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 1-[(2,4-difluorophenyl)methylcarbamoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate with MolForge

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Related Compounds

methyl 1-[benzyl(methyl)carbamoyl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 20652336
methyl 1-(cyclohexylmethylcarbamoyloxy)-7-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 20652347
2-(2,4-difluorophenyl)-N-(2-methylcyclohexyl)acetamide
CID 110488908
N-[(2,4-difluorophenyl)methyl]-3,5-dimethoxybenzamide
CID 110782194
3-[(2,4-difluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63783171
(2,4-difluorophenyl)methylcarbamic acid
CID 23207286
2-amino-N-[(2,4-difluorophenyl)methyl]cyclopropane-1-carboxamide
CID 82237556
trans-(1R,2R)-N-[(2,5-difluorophenyl)methyl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 136583904
[(1R,4aR,7S,7aS)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] acetate
CID 11413165
3-amino-N-[(2,4-difluorophenyl)methyl]cyclobutane-1-carboxamide
CID 115161523
N-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 60737551
methyl 1-[(2,4-difluorophenyl)methyl]azetidine-2-carboxylate
CID 112581393

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2,4-difluorophenyl)methylcarbamoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl 1-[(2,4-difluorophenyl)methylcarbamoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (CID 20652262) is methyl 1-[(2,4-difluorophenyl)methylcarbamoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl 1-[(2,4-difluorophenyl)methylcarbamoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl 1-[(2,4-difluorophenyl)methylcarbamoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=COC(OC(=O)NCc2ccc(F)cc2F)C2C(C)CCC12.
What is the InChIKey of methyl 1-[(2,4-difluorophenyl)methylcarbamoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is ZMPPJMPXGVLLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2NO5/c1-10-3-6-13-14(17(23)25-2)9-26-18(16(10)13)27-19(24)22-8-11-4-5-12(20)7-15(11)21/h4-5,7,9-10,13,16,18H,3,6,8H2,1-2H3,(H,22,24).
What are the key properties of methyl 1-[(2,4-difluorophenyl)methylcarbamoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
methyl 1-[(2,4-difluorophenyl)methylcarbamoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 381.38 g/mol, XLogP of 3.27, 4 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)methylcarbamoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 20652262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).