ethyl (3S,4R)-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate

C32H34F2N4O4 — CID 58977370

IUPACethyl (3S,4R)-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(c2nccc(C(C)(F)F)n2)C[C@@H]1Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1
InChIInChI=1S/C32H34F2N4O4/c1-4-40-30(39)26-20-38(31-35-16-14-28(37-31)32(3,33)34)19-24(26)18-22-10-12-25(13-11-22)41-17-15-27-21(2)42-29(36-27)23-8-6-5-7-9-23/h5-14,16,24,26H,4,15,17-20H2,1-3H3/t24-,26+/m0/s1
InChIKeyBOKYZMMCMYBOBP-AZGAKELHSA-N
MW576.64 g/mol
LogP6.03
Rot. Bonds11

About ethyl (3S,4R)-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate

ethyl (3S,4R)-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate (PubChem CID 58977370) has the molecular formula C32H34F2N4O4 and a molecular weight of 576.64 g/mol. Its IUPAC name is ethyl (3S,4R)-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate
PubChem CID58977370
Molecular FormulaC32H34F2N4O4
Molecular Weight576.64 g/mol
Exact Mass576.25
IUPAC Nameethyl (3S,4R)-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(c2nccc(C(C)(F)F)n2)C[C@@H]1Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1
InChIInChI=1S/C32H34F2N4O4/c1-4-40-30(39)26-20-38(31-35-16-14-28(37-31)32(3,33)34)19-24(26)18-22-10-12-25(13-11-22)41-17-15-27-21(2)42-29(36-27)23-8-6-5-7-9-23/h5-14,16,24,26H,4,15,17-20H2,1-3H3/t24-,26+/m0/s1
InChIKeyBOKYZMMCMYBOBP-AZGAKELHSA-N
XLogP6.03
TPSA90.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.64
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (3S,4R)-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate (CID 58977370) is ethyl (3S,4R)-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate is CCOC(=O)[C@@H]1CN(c2nccc(C(C)(F)F)n2)C[C@@H]1Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1.
What is the InChIKey of ethyl (3S,4R)-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate?
The InChIKey is BOKYZMMCMYBOBP-AZGAKELHSA-N. The full InChI is InChI=1S/C32H34F2N4O4/c1-4-40-30(39)26-20-38(31-35-16-14-28(37-31)32(3,33)34)19-24(26)18-22-10-12-25(13-11-22)41-17-15-27-21(2)42-29(36-27)23-8-6-5-7-9-23/h5-14,16,24,26H,4,15,17-20H2,1-3H3/t24-,26+/m0/s1.
What are the key properties of ethyl (3S,4R)-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate?
ethyl (3S,4R)-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate has a molecular weight of 576.64 g/mol, XLogP of 6.03, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-1-[4-(1,1-difluoroethyl)pyrimidin-2-yl]-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 58977370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).