methyl 1-[benzyl(methyl)carbamoyl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

C20H25NO5 — CID 20652336

IUPACmethyl 1-[benzyl(methyl)carbamoyl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(OC(=O)N(C)Cc2ccccc2)C2C(C)CCC12
InChIInChI=1S/C20H25NO5/c1-13-9-10-15-16(18(22)24-3)12-25-19(17(13)15)26-20(23)21(2)11-14-7-5-4-6-8-14/h4-8,12-13,15,17,19H,9-11H2,1-3H3
InChIKeyDSAFMTKALNYLOB-UHFFFAOYSA-N
MW359.42 g/mol
LogP3.33
Rot. Bonds4

About methyl 1-[benzyl(methyl)carbamoyl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

methyl 1-[benzyl(methyl)carbamoyl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 20652336) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is methyl 1-[benzyl(methyl)carbamoyl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[benzyl(methyl)carbamoyl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID20652336
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Namemethyl 1-[benzyl(methyl)carbamoyl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(OC(=O)N(C)Cc2ccccc2)C2C(C)CCC12
InChIInChI=1S/C20H25NO5/c1-13-9-10-15-16(18(22)24-3)12-25-19(17(13)15)26-20(23)21(2)11-14-7-5-4-6-8-14/h4-8,12-13,15,17,19H,9-11H2,1-3H3
InChIKeyDSAFMTKALNYLOB-UHFFFAOYSA-N
XLogP3.33
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-[benzyl(methyl)carbamoyl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate with MolForge

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Related Compounds

methyl 1-[2-(dimethylamino)ethylcarbamoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 20652279
methyl 1-[(2,4-difluorophenyl)methylcarbamoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 20652262
(3-oxocyclobutyl) N-benzyl-N-methylcarbamate
CID 176797150
[(1R,4aR,7S,7aS)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] acetate
CID 11413165
N,N'-dibenzyl-N,N'-dimethylpropanediamide
CID 2392235
1-benzyl-1-methyl-3-(2-methylcyclohexyl)urea
CID 51111526
fluoro N-benzyl-N-methylcarbamate
CID 144758254
N-[2-[benzyl(methyl)amino]-2-oxoethyl]cyclopropanecarboxamide
CID 47173784
methyl (1R,2S,5S)-2-(dibenzylamino)-5-methylcyclopentane-1-carboxylate
CID 11256214
cyclopentyl N-methyl-N-(pyridin-3-ylmethyl)carbamate
CID 112738794
N-[2-[benzyl(methyl)amino]-2-oxoethyl]oxane-4-carboxamide
CID 112992423
methyl (1R,3R,4R,7S,11S)-3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
CID 11746726

Frequently Asked Questions

What is the IUPAC name of methyl 1-[benzyl(methyl)carbamoyl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl 1-[benzyl(methyl)carbamoyl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (CID 20652336) is methyl 1-[benzyl(methyl)carbamoyl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl 1-[benzyl(methyl)carbamoyl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl 1-[benzyl(methyl)carbamoyl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=COC(OC(=O)N(C)Cc2ccccc2)C2C(C)CCC12.
What is the InChIKey of methyl 1-[benzyl(methyl)carbamoyl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is DSAFMTKALNYLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5/c1-13-9-10-15-16(18(22)24-3)12-25-19(17(13)15)26-20(23)21(2)11-14-7-5-4-6-8-14/h4-8,12-13,15,17,19H,9-11H2,1-3H3.
What are the key properties of methyl 1-[benzyl(methyl)carbamoyl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
methyl 1-[benzyl(methyl)carbamoyl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 359.42 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[benzyl(methyl)carbamoyl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 20652336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).