tert-butyl (2S,4S)-4-[3-[[4-(4-chlorophenyl)-4-(dimethylamino)cyclohexyl]methyl]-2,5-difluorophenoxy]-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate

C33H43ClF2N2O5 — CID 154938358

IUPACtert-butyl (2S,4S)-4-[3-[[4-(4-chlorophenyl)-4-(dimethylamino)cyclohexyl]methyl]-2,5-difluorophenoxy]-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)C[C@@H]1C[C@H](Oc2cc(F)cc(CC3CCC(c4ccc(Cl)cc4)(N(C)C)CC3)c2F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C33H43ClF2N2O5/c1-32(2,3)43-31(40)38-20-27(18-26(38)19-29(39)41-6)42-28-17-25(35)16-22(30(28)36)15-21-11-13-33(14-12-21,37(4)5)23-7-9-24(34)10-8-23/h7-10,16-17,21,26-27H,11-15,18-20H2,1-6H3/t21?,26-,27-,33?/m0/s1
InChIKeyWYSNZDXRFPKFAF-GLSOXHBASA-N
MW621.17 g/mol
LogP7.13
Rot. Bonds8

About tert-butyl (2S,4S)-4-[3-[[4-(4-chlorophenyl)-4-(dimethylamino)cyclohexyl]methyl]-2,5-difluorophenoxy]-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-[3-[[4-(4-chlorophenyl)-4-(dimethylamino)cyclohexyl]methyl]-2,5-difluorophenoxy]-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate (PubChem CID 154938358) has the molecular formula C33H43ClF2N2O5 and a molecular weight of 621.17 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[3-[[4-(4-chlorophenyl)-4-(dimethylamino)cyclohexyl]methyl]-2,5-difluorophenoxy]-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-[3-[[4-(4-chlorophenyl)-4-(dimethylamino)cyclohexyl]methyl]-2,5-difluorophenoxy]-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
PubChem CID154938358
Molecular FormulaC33H43ClF2N2O5
Molecular Weight621.17 g/mol
Exact Mass620.28
IUPAC Nametert-butyl (2S,4S)-4-[3-[[4-(4-chlorophenyl)-4-(dimethylamino)cyclohexyl]methyl]-2,5-difluorophenoxy]-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)C[C@@H]1C[C@H](Oc2cc(F)cc(CC3CCC(c4ccc(Cl)cc4)(N(C)C)CC3)c2F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C33H43ClF2N2O5/c1-32(2,3)43-31(40)38-20-27(18-26(38)19-29(39)41-6)42-28-17-25(35)16-22(30(28)36)15-21-11-13-33(14-12-21,37(4)5)23-7-9-24(34)10-8-23/h7-10,16-17,21,26-27H,11-15,18-20H2,1-6H3/t21?,26-,27-,33?/m0/s1
InChIKeyWYSNZDXRFPKFAF-GLSOXHBASA-N
XLogP7.13
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.17
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S,4S)-4-[3-[[4-(4-chlorophenyl)-4-(dimethylamino)cyclohexyl]methyl]-2,5-difluorophenoxy]-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-[3-[[4-(4-chlorophenyl)-4-(dimethylamino)cyclohexyl]methyl]-2,5-difluorophenoxy]-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-[3-[[4-(4-chlorophenyl)-4-(dimethylamino)cyclohexyl]methyl]-2,5-difluorophenoxy]-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate (CID 154938358) is tert-butyl (2S,4S)-4-[3-[[4-(4-chlorophenyl)-4-(dimethylamino)cyclohexyl]methyl]-2,5-difluorophenoxy]-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-[3-[[4-(4-chlorophenyl)-4-(dimethylamino)cyclohexyl]methyl]-2,5-difluorophenoxy]-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-[3-[[4-(4-chlorophenyl)-4-(dimethylamino)cyclohexyl]methyl]-2,5-difluorophenoxy]-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate is COC(=O)C[C@@H]1C[C@H](Oc2cc(F)cc(CC3CCC(c4ccc(Cl)cc4)(N(C)C)CC3)c2F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-4-[3-[[4-(4-chlorophenyl)-4-(dimethylamino)cyclohexyl]methyl]-2,5-difluorophenoxy]-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
The InChIKey is WYSNZDXRFPKFAF-GLSOXHBASA-N. The full InChI is InChI=1S/C33H43ClF2N2O5/c1-32(2,3)43-31(40)38-20-27(18-26(38)19-29(39)41-6)42-28-17-25(35)16-22(30(28)36)15-21-11-13-33(14-12-21,37(4)5)23-7-9-24(34)10-8-23/h7-10,16-17,21,26-27H,11-15,18-20H2,1-6H3/t21?,26-,27-,33?/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-[3-[[4-(4-chlorophenyl)-4-(dimethylamino)cyclohexyl]methyl]-2,5-difluorophenoxy]-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-[3-[[4-(4-chlorophenyl)-4-(dimethylamino)cyclohexyl]methyl]-2,5-difluorophenoxy]-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate has a molecular weight of 621.17 g/mol, XLogP of 7.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-[3-[[4-(4-chlorophenyl)-4-(dimethylamino)cyclohexyl]methyl]-2,5-difluorophenoxy]-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 154938358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).