methyl (2R,3S,3aR,6aR)-3-amino-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate

C19H28FN5O3 — CID 169024447

IUPACmethyl (2R,3S,3aR,6aR)-3-amino-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
SMILESCOC(=O)N1[C@@H]2CCC[C@@H]2[C@H](N)[C@@H]1COC1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C19H28FN5O3/c1-27-19(26)25-15-4-2-3-14(15)17(21)16(25)11-28-13-5-7-24(8-6-13)18-22-9-12(20)10-23-18/h9-10,13-17H,2-8,11,21H2,1H3/t14-,15+,16-,17-/m0/s1
InChIKeyKPEWBZHLFFSTJG-YVSFHVDLSA-N
MW393.46 g/mol
LogP1.55
Rot. Bonds4

About methyl (2R,3S,3aR,6aR)-3-amino-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate

methyl (2R,3S,3aR,6aR)-3-amino-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate (PubChem CID 169024447) has the molecular formula C19H28FN5O3 and a molecular weight of 393.46 g/mol. Its IUPAC name is methyl (2R,3S,3aR,6aR)-3-amino-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,3aR,6aR)-3-amino-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
PubChem CID169024447
Molecular FormulaC19H28FN5O3
Molecular Weight393.46 g/mol
Exact Mass393.22
IUPAC Namemethyl (2R,3S,3aR,6aR)-3-amino-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
SMILESCOC(=O)N1[C@@H]2CCC[C@@H]2[C@H](N)[C@@H]1COC1CCN(c2ncc(F)cn2)CC1
InChIInChI=1S/C19H28FN5O3/c1-27-19(26)25-15-4-2-3-14(15)17(21)16(25)11-28-13-5-7-24(8-6-13)18-22-9-12(20)10-23-18/h9-10,13-17H,2-8,11,21H2,1H3/t14-,15+,16-,17-/m0/s1
InChIKeyKPEWBZHLFFSTJG-YVSFHVDLSA-N
XLogP1.55
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2R,3S,3aR,6aR)-3-amino-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11098029, Example 39
CID 154622493
(3aS)-3-[5-fluoro-2-[[(1S)-1-piperidin-4-ylethyl]amino]pyrimidin-4-yl]-4,6,6-trimethyl-4,6a-dihydro-3aH-furo[3,4-d][1,3]oxazol-2-one
CID 149198763
(2R,3S,5R)-3-(dimethylsulfamoylamino)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-5-methylpyrrolidine-1-carboxylic acid
CID 155045979
methyl (2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methanesulfonamido)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 162735025
methyl (2R,3S,3aR,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-[(2,2,2-trifluoroacetyl)amino]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 162735037
methyl (2R,3S,5R)-3-amino-2-[[(1S,3R,6S,7R)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
CID 162735064
methyl (2R,3S,5R)-3-amino-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
CID 162735143
methyl (2R,3S,5R)-3-amino-2-[[(1S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
CID 162782325
methyl (2R,3S,5R)-3-amino-2-[[(1R,3R,6S)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
CID 162782327
methyl (2R,3S,3aR,6aR)-3-amino-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 162782461
methyl (2R,3S,5R)-3-amino-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
CID 162782474
propan-2-yl (2R,3S,3aS,6aR)-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3-(methanesulfonamido)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 163743147

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,3aR,6aR)-3-amino-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?
The IUPAC name of methyl (2R,3S,3aR,6aR)-3-amino-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate (CID 169024447) is methyl (2R,3S,3aR,6aR)-3-amino-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate.
What is the SMILES notation for methyl (2R,3S,3aR,6aR)-3-amino-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?
The canonical SMILES for methyl (2R,3S,3aR,6aR)-3-amino-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate is COC(=O)N1[C@@H]2CCC[C@@H]2[C@H](N)[C@@H]1COC1CCN(c2ncc(F)cn2)CC1.
What is the InChIKey of methyl (2R,3S,3aR,6aR)-3-amino-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?
The InChIKey is KPEWBZHLFFSTJG-YVSFHVDLSA-N. The full InChI is InChI=1S/C19H28FN5O3/c1-27-19(26)25-15-4-2-3-14(15)17(21)16(25)11-28-13-5-7-24(8-6-13)18-22-9-12(20)10-23-18/h9-10,13-17H,2-8,11,21H2,1H3/t14-,15+,16-,17-/m0/s1.
What are the key properties of methyl (2R,3S,3aR,6aR)-3-amino-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?
methyl (2R,3S,3aR,6aR)-3-amino-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate has a molecular weight of 393.46 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,3aR,6aR)-3-amino-2-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate is sourced from PubChem (CID 169024447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).