methyl 2-[(3R)-1-(2-chloro-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)pyrrolidin-3-yl]acetate

C14H16ClF2N3O2 — CID 163211861

IUPACmethyl 2-[(3R)-1-(2-chloro-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)pyrrolidin-3-yl]acetate
SMILESCOC(=O)C[C@H]1CCN(c2nc(Cl)nc3c2CCC3(F)F)C1
InChIInChI=1S/C14H16ClF2N3O2/c1-22-10(21)6-8-3-5-20(7-8)12-9-2-4-14(16,17)11(9)18-13(15)19-12/h8H,2-7H2,1H3/t8-/m1/s1
InChIKeyCYSSIFKOXGCDAD-MRVPVSSYSA-N
MW331.75 g/mol
LogP2.56
Rot. Bonds3

About methyl 2-[(3R)-1-(2-chloro-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)pyrrolidin-3-yl]acetate

methyl 2-[(3R)-1-(2-chloro-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)pyrrolidin-3-yl]acetate (PubChem CID 163211861) has the molecular formula C14H16ClF2N3O2 and a molecular weight of 331.75 g/mol. Its IUPAC name is methyl 2-[(3R)-1-(2-chloro-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3R)-1-(2-chloro-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)pyrrolidin-3-yl]acetate
PubChem CID163211861
Molecular FormulaC14H16ClF2N3O2
Molecular Weight331.75 g/mol
Exact Mass331.09
IUPAC Namemethyl 2-[(3R)-1-(2-chloro-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)pyrrolidin-3-yl]acetate
SMILESCOC(=O)C[C@H]1CCN(c2nc(Cl)nc3c2CCC3(F)F)C1
InChIInChI=1S/C14H16ClF2N3O2/c1-22-10(21)6-8-3-5-20(7-8)12-9-2-4-14(16,17)11(9)18-13(15)19-12/h8H,2-7H2,1H3/t8-/m1/s1
InChIKeyCYSSIFKOXGCDAD-MRVPVSSYSA-N
XLogP2.56
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.75
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(3R)-1-(2-chloro-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)pyrrolidin-3-yl]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R)-1-(2-chloro-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)pyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3R)-1-(2-chloro-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)pyrrolidin-3-yl]acetate (CID 163211861) is methyl 2-[(3R)-1-(2-chloro-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)pyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3R)-1-(2-chloro-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)pyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3R)-1-(2-chloro-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)pyrrolidin-3-yl]acetate is COC(=O)C[C@H]1CCN(c2nc(Cl)nc3c2CCC3(F)F)C1.
What is the InChIKey of methyl 2-[(3R)-1-(2-chloro-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)pyrrolidin-3-yl]acetate?
The InChIKey is CYSSIFKOXGCDAD-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H16ClF2N3O2/c1-22-10(21)6-8-3-5-20(7-8)12-9-2-4-14(16,17)11(9)18-13(15)19-12/h8H,2-7H2,1H3/t8-/m1/s1.
What are the key properties of methyl 2-[(3R)-1-(2-chloro-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)pyrrolidin-3-yl]acetate?
methyl 2-[(3R)-1-(2-chloro-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)pyrrolidin-3-yl]acetate has a molecular weight of 331.75 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R)-1-(2-chloro-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)pyrrolidin-3-yl]acetate is sourced from PubChem (CID 163211861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).