methyl (4S,5R)-4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(4-fluoro-2-methoxyphenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,3-oxazolidine-5-carboxylate

C29H32F3N3O6 — CID 57222633

IUPACmethyl (4S,5R)-4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(4-fluoro-2-methoxyphenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,3-oxazolidine-5-carboxylate
SMILESCOC(=O)[C@@H]1OC(=O)N(C(=O)N[C@@H]2CCN(C3CCC(c4ccc(F)cc4OC)CC3)C2)[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C29H32F3N3O6/c1-39-24-14-18(30)6-9-21(24)16-3-7-20(8-4-16)34-12-11-19(15-34)33-28(37)35-25(17-5-10-22(31)23(32)13-17)26(27(36)40-2)41-29(35)38/h5-6,9-10,13-14,16,19-20,25-26H,3-4,7-8,11-12,15H2,1-2H3,(H,33,37)/t16?,19-,20?,25+,26-/m1/s1
InChIKeyIQKZRWOAYJQJIZ-BCJQPEDLSA-N
MW575.58 g/mol
LogP4.66
Rot. Bonds6

About methyl (4S,5R)-4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(4-fluoro-2-methoxyphenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,3-oxazolidine-5-carboxylate

methyl (4S,5R)-4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(4-fluoro-2-methoxyphenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,3-oxazolidine-5-carboxylate (PubChem CID 57222633) has the molecular formula C29H32F3N3O6 and a molecular weight of 575.58 g/mol. Its IUPAC name is methyl (4S,5R)-4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(4-fluoro-2-methoxyphenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,3-oxazolidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(4-fluoro-2-methoxyphenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,3-oxazolidine-5-carboxylate
PubChem CID57222633
Molecular FormulaC29H32F3N3O6
Molecular Weight575.58 g/mol
Exact Mass575.22
IUPAC Namemethyl (4S,5R)-4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(4-fluoro-2-methoxyphenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,3-oxazolidine-5-carboxylate
SMILESCOC(=O)[C@@H]1OC(=O)N(C(=O)N[C@@H]2CCN(C3CCC(c4ccc(F)cc4OC)CC3)C2)[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C29H32F3N3O6/c1-39-24-14-18(30)6-9-21(24)16-3-7-20(8-4-16)34-12-11-19(15-34)33-28(37)35-25(17-5-10-22(31)23(32)13-17)26(27(36)40-2)41-29(35)38/h5-6,9-10,13-14,16,19-20,25-26H,3-4,7-8,11-12,15H2,1-2H3,(H,33,37)/t16?,19-,20?,25+,26-/m1/s1
InChIKeyIQKZRWOAYJQJIZ-BCJQPEDLSA-N
XLogP4.66
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.58
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (4S,5R)-4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(4-fluoro-2-methoxyphenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,3-oxazolidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(4-fluoro-2-methoxyphenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,3-oxazolidine-5-carboxylate?
The IUPAC name of methyl (4S,5R)-4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(4-fluoro-2-methoxyphenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,3-oxazolidine-5-carboxylate (CID 57222633) is methyl (4S,5R)-4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(4-fluoro-2-methoxyphenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,3-oxazolidine-5-carboxylate.
What is the SMILES notation for methyl (4S,5R)-4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(4-fluoro-2-methoxyphenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,3-oxazolidine-5-carboxylate?
The canonical SMILES for methyl (4S,5R)-4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(4-fluoro-2-methoxyphenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,3-oxazolidine-5-carboxylate is COC(=O)[C@@H]1OC(=O)N(C(=O)N[C@@H]2CCN(C3CCC(c4ccc(F)cc4OC)CC3)C2)[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of methyl (4S,5R)-4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(4-fluoro-2-methoxyphenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,3-oxazolidine-5-carboxylate?
The InChIKey is IQKZRWOAYJQJIZ-BCJQPEDLSA-N. The full InChI is InChI=1S/C29H32F3N3O6/c1-39-24-14-18(30)6-9-21(24)16-3-7-20(8-4-16)34-12-11-19(15-34)33-28(37)35-25(17-5-10-22(31)23(32)13-17)26(27(36)40-2)41-29(35)38/h5-6,9-10,13-14,16,19-20,25-26H,3-4,7-8,11-12,15H2,1-2H3,(H,33,37)/t16?,19-,20?,25+,26-/m1/s1.
What are the key properties of methyl (4S,5R)-4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(4-fluoro-2-methoxyphenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,3-oxazolidine-5-carboxylate?
methyl (4S,5R)-4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(4-fluoro-2-methoxyphenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,3-oxazolidine-5-carboxylate has a molecular weight of 575.58 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(4-fluoro-2-methoxyphenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-2-oxo-1,3-oxazolidine-5-carboxylate is sourced from PubChem (CID 57222633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).