ethyl (2S,3S,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-2-ethyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate

C24H24BrClF3NO3 — CID 139125938

IUPACethyl (2S,3S,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-2-ethyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@]1(CC)N[C@@H](c2ccc(Br)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@]1(C)C(F)(F)F
InChIInChI=1S/C24H24BrClF3NO3/c1-4-23(21(32)33-5-2)22(3,24(27,28)29)18(20(31)15-8-12-17(26)13-9-15)19(30-23)14-6-10-16(25)11-7-14/h6-13,18-19,30H,4-5H2,1-3H3/t18-,19-,22-,23+/m0/s1
InChIKeyPOZLHPJGHSKWGG-DHNNRRLOSA-N
MW546.81 g/mol
LogP6.53
Rot. Bonds6

About ethyl (2S,3S,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-2-ethyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate

ethyl (2S,3S,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-2-ethyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate (PubChem CID 139125938) has the molecular formula C24H24BrClF3NO3 and a molecular weight of 546.81 g/mol. Its IUPAC name is ethyl (2S,3S,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-2-ethyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-2-ethyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
PubChem CID139125938
Molecular FormulaC24H24BrClF3NO3
Molecular Weight546.81 g/mol
Exact Mass545.06
IUPAC Nameethyl (2S,3S,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-2-ethyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@]1(CC)N[C@@H](c2ccc(Br)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@]1(C)C(F)(F)F
InChIInChI=1S/C24H24BrClF3NO3/c1-4-23(21(32)33-5-2)22(3,24(27,28)29)18(20(31)15-8-12-17(26)13-9-15)19(30-23)14-6-10-16(25)11-7-14/h6-13,18-19,30H,4-5H2,1-3H3/t18-,19-,22-,23+/m0/s1
InChIKeyPOZLHPJGHSKWGG-DHNNRRLOSA-N
XLogP6.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.81
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-2-ethyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,3S,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-2-ethyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate (CID 139125938) is ethyl (2S,3S,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-2-ethyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-2-ethyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3S,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-2-ethyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate is CCOC(=O)[C@@]1(CC)N[C@@H](c2ccc(Br)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@]1(C)C(F)(F)F.
What is the InChIKey of ethyl (2S,3S,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-2-ethyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The InChIKey is POZLHPJGHSKWGG-DHNNRRLOSA-N. The full InChI is InChI=1S/C24H24BrClF3NO3/c1-4-23(21(32)33-5-2)22(3,24(27,28)29)18(20(31)15-8-12-17(26)13-9-15)19(30-23)14-6-10-16(25)11-7-14/h6-13,18-19,30H,4-5H2,1-3H3/t18-,19-,22-,23+/m0/s1.
What are the key properties of ethyl (2S,3S,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-2-ethyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
ethyl (2S,3S,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-2-ethyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate has a molecular weight of 546.81 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-2-ethyl-3-methyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 139125938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).