tert-butyl (4S)-4-[(4S)-4-(4-bromophenyl)-5,5,5-trifluoro-4-[[(2S)-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]pentyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C27H39BrF4N2O4 — CID 89090285

IUPACtert-butyl (4S)-4-[(4S)-4-(4-bromophenyl)-5,5,5-trifluoro-4-[[(2S)-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]pentyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(F)C[C@@H](C=O)N[C@@](CCC[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C)(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C27H39BrF4N2O4/c1-23(2,3)38-22(36)34-21(17-37-25(34,6)7)9-8-14-26(27(30,31)32,18-10-12-19(28)13-11-18)33-20(16-35)15-24(4,5)29/h10-13,16,20-21,33H,8-9,14-15,17H2,1-7H3/t20-,21-,26-/m0/s1
InChIKeyWLAFJSDSRQWTLO-WOVHNISZSA-N
MW611.52 g/mol
LogP7.04
Rot. Bonds10

About tert-butyl (4S)-4-[(4S)-4-(4-bromophenyl)-5,5,5-trifluoro-4-[[(2S)-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]pentyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(4S)-4-(4-bromophenyl)-5,5,5-trifluoro-4-[[(2S)-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]pentyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 89090285) has the molecular formula C27H39BrF4N2O4 and a molecular weight of 611.52 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(4S)-4-(4-bromophenyl)-5,5,5-trifluoro-4-[[(2S)-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]pentyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(4S)-4-(4-bromophenyl)-5,5,5-trifluoro-4-[[(2S)-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]pentyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID89090285
Molecular FormulaC27H39BrF4N2O4
Molecular Weight611.52 g/mol
Exact Mass610.20
IUPAC Nametert-butyl (4S)-4-[(4S)-4-(4-bromophenyl)-5,5,5-trifluoro-4-[[(2S)-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]pentyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(F)C[C@@H](C=O)N[C@@](CCC[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C)(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C27H39BrF4N2O4/c1-23(2,3)38-22(36)34-21(17-37-25(34,6)7)9-8-14-26(27(30,31)32,18-10-12-19(28)13-11-18)33-20(16-35)15-24(4,5)29/h10-13,16,20-21,33H,8-9,14-15,17H2,1-7H3/t20-,21-,26-/m0/s1
InChIKeyWLAFJSDSRQWTLO-WOVHNISZSA-N
XLogP7.04
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.52
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(4S)-4-(4-bromophenyl)-5,5,5-trifluoro-4-[[(2S)-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]pentyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(4S)-4-(4-bromophenyl)-5,5,5-trifluoro-4-[[(2S)-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]pentyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 89090285) is tert-butyl (4S)-4-[(4S)-4-(4-bromophenyl)-5,5,5-trifluoro-4-[[(2S)-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]pentyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(4S)-4-(4-bromophenyl)-5,5,5-trifluoro-4-[[(2S)-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]pentyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(4S)-4-(4-bromophenyl)-5,5,5-trifluoro-4-[[(2S)-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]pentyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(F)C[C@@H](C=O)N[C@@](CCC[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C)(c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of tert-butyl (4S)-4-[(4S)-4-(4-bromophenyl)-5,5,5-trifluoro-4-[[(2S)-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]pentyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is WLAFJSDSRQWTLO-WOVHNISZSA-N. The full InChI is InChI=1S/C27H39BrF4N2O4/c1-23(2,3)38-22(36)34-21(17-37-25(34,6)7)9-8-14-26(27(30,31)32,18-10-12-19(28)13-11-18)33-20(16-35)15-24(4,5)29/h10-13,16,20-21,33H,8-9,14-15,17H2,1-7H3/t20-,21-,26-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(4S)-4-(4-bromophenyl)-5,5,5-trifluoro-4-[[(2S)-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]pentyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(4S)-4-(4-bromophenyl)-5,5,5-trifluoro-4-[[(2S)-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]pentyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 611.52 g/mol, XLogP of 7.04, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(4S)-4-(4-bromophenyl)-5,5,5-trifluoro-4-[[(2S)-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]pentyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 89090285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).