cis-methyl (1S,3S)-3-(methanesulfonamido)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentane-1-carboxylate

C20H31N3O6S — CID 172613090

IUPACcis-methyl (1S,3S)-3-(methanesulfonamido)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@]1(COC2CCC(c3nccc(OC)n3)CC2)CC[C@H](NS(C)(=O)=O)C1
InChIInChI=1S/C20H31N3O6S/c1-27-17-9-11-21-18(22-17)14-4-6-16(7-5-14)29-13-20(19(24)28-2)10-8-15(12-20)23-30(3,25)26/h9,11,14-16,23H,4-8,10,12-13H2,1-3H3/t14?,15-,16?,20-/m0/s1
InChIKeyGFBMTDGHLOOWAF-WOAIQWADSA-N
MW441.55 g/mol
LogP1.79
Rot. Bonds8

About cis-methyl (1S,3S)-3-(methanesulfonamido)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentane-1-carboxylate

cis-methyl (1S,3S)-3-(methanesulfonamido)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentane-1-carboxylate (PubChem CID 172613090) has the molecular formula C20H31N3O6S and a molecular weight of 441.55 g/mol. Its IUPAC name is cis-methyl (1S,3S)-3-(methanesulfonamido)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,3S)-3-(methanesulfonamido)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentane-1-carboxylate
PubChem CID172613090
Molecular FormulaC20H31N3O6S
Molecular Weight441.55 g/mol
Exact Mass441.19
IUPAC Namecis-methyl (1S,3S)-3-(methanesulfonamido)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@]1(COC2CCC(c3nccc(OC)n3)CC2)CC[C@H](NS(C)(=O)=O)C1
InChIInChI=1S/C20H31N3O6S/c1-27-17-9-11-21-18(22-17)14-4-6-16(7-5-14)29-13-20(19(24)28-2)10-8-15(12-20)23-30(3,25)26/h9,11,14-16,23H,4-8,10,12-13H2,1-3H3/t14?,15-,16?,20-/m0/s1
InChIKeyGFBMTDGHLOOWAF-WOAIQWADSA-N
XLogP1.79
TPSA116.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze cis-methyl (1S,3S)-3-(methanesulfonamido)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentane-1-carboxylate with MolForge

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Related Compounds

N-[(1'S,13S)-5-fluoro-12-oxospiro[7,15-dioxa-3,11,21-triazatricyclo[14.2.2.12,6]henicosa-2,4,6(21)-triene-13,3'-cyclopentane]-1'-yl]methanesulfonamide
CID 178569040
cis-(1S,3S)-3-(methanesulfonamido)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentane-1-carboxamide
CID 172613142
cis-(1S,3S)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]-3-(methylsulfamoyl)cyclopentane-1-carboxamide
CID 172613401
cis-methyl (1S,3S)-3-(methanesulfonamido)-1-[[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyrimidin-2-yl]cyclohexyl]oxymethyl]cyclopentane-1-carboxylate
CID 178568800

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,3S)-3-(methanesulfonamido)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1S,3S)-3-(methanesulfonamido)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentane-1-carboxylate (CID 172613090) is cis-methyl (1S,3S)-3-(methanesulfonamido)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,3S)-3-(methanesulfonamido)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,3S)-3-(methanesulfonamido)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentane-1-carboxylate is COC(=O)[C@@]1(COC2CCC(c3nccc(OC)n3)CC2)CC[C@H](NS(C)(=O)=O)C1.
What is the InChIKey of cis-methyl (1S,3S)-3-(methanesulfonamido)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentane-1-carboxylate?
The InChIKey is GFBMTDGHLOOWAF-WOAIQWADSA-N. The full InChI is InChI=1S/C20H31N3O6S/c1-27-17-9-11-21-18(22-17)14-4-6-16(7-5-14)29-13-20(19(24)28-2)10-8-15(12-20)23-30(3,25)26/h9,11,14-16,23H,4-8,10,12-13H2,1-3H3/t14?,15-,16?,20-/m0/s1.
What are the key properties of cis-methyl (1S,3S)-3-(methanesulfonamido)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentane-1-carboxylate?
cis-methyl (1S,3S)-3-(methanesulfonamido)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentane-1-carboxylate has a molecular weight of 441.55 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,3S)-3-(methanesulfonamido)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 172613090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).