methyl (3R)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxylate

C22H36F2N2O5 — CID 142267865

IUPACmethyl (3R)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCC(F)(F)CC1
InChIInChI=1S/C22H36F2N2O5/c1-13(2)15-9-12-26(17(15)19(28)30-6)18(27)16(25-20(29)31-21(3,4)5)14-7-10-22(23,24)11-8-14/h13-17H,7-12H2,1-6H3,(H,25,29)/t15-,16+,17?/m1/s1
InChIKeyPEFNIWKZDVHZIN-GARXDOFDSA-N
MW446.54 g/mol
LogP3.75
Rot. Bonds5

About methyl (3R)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxylate

methyl (3R)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxylate (PubChem CID 142267865) has the molecular formula C22H36F2N2O5 and a molecular weight of 446.54 g/mol. Its IUPAC name is methyl (3R)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxylate
PubChem CID142267865
Molecular FormulaC22H36F2N2O5
Molecular Weight446.54 g/mol
Exact Mass446.26
IUPAC Namemethyl (3R)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCC(F)(F)CC1
InChIInChI=1S/C22H36F2N2O5/c1-13(2)15-9-12-26(17(15)19(28)30-6)18(27)16(25-20(29)31-21(3,4)5)14-7-10-22(23,24)11-8-14/h13-17H,7-12H2,1-6H3,(H,25,29)/t15-,16+,17?/m1/s1
InChIKeyPEFNIWKZDVHZIN-GARXDOFDSA-N
XLogP3.75
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (3R)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxylate 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 (3R)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (3R)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxylate (CID 142267865) is methyl (3R)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (3R)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (3R)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxylate is COC(=O)C1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCC(F)(F)CC1.
What is the InChIKey of methyl (3R)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxylate?
The InChIKey is PEFNIWKZDVHZIN-GARXDOFDSA-N. The full InChI is InChI=1S/C22H36F2N2O5/c1-13(2)15-9-12-26(17(15)19(28)30-6)18(27)16(25-20(29)31-21(3,4)5)14-7-10-22(23,24)11-8-14/h13-17H,7-12H2,1-6H3,(H,25,29)/t15-,16+,17?/m1/s1.
What are the key properties of methyl (3R)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxylate?
methyl (3R)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxylate has a molecular weight of 446.54 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-1-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3-propan-2-ylpyrrolidine-2-carboxylate is sourced from PubChem (CID 142267865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).