tert-butyl (4S)-4-[2-[4-[(4-chlorobenzoyl)-methylamino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C26H33ClN2O4 — CID 67151549

IUPACtert-butyl (4S)-4-[2-[4-[(4-chlorobenzoyl)-methylamino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCN(C(=O)c1ccc(Cl)cc1)c1ccc(CC[C@H]2COC(C)(C)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H33ClN2O4/c1-25(2,3)33-24(31)29-22(17-32-26(29,4)5)16-9-18-7-14-21(15-8-18)28(6)23(30)19-10-12-20(27)13-11-19/h7-8,10-15,22H,9,16-17H2,1-6H3/t22-/m0/s1
InChIKeyYLNXTOSOLDMSHN-QFIPXVFZSA-N
MW473.01 g/mol
LogP5.92
Rot. Bonds5

About tert-butyl (4S)-4-[2-[4-[(4-chlorobenzoyl)-methylamino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[2-[4-[(4-chlorobenzoyl)-methylamino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 67151549) has the molecular formula C26H33ClN2O4 and a molecular weight of 473.01 g/mol. Its IUPAC name is tert-butyl (4S)-4-[2-[4-[(4-chlorobenzoyl)-methylamino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[2-[4-[(4-chlorobenzoyl)-methylamino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID67151549
Molecular FormulaC26H33ClN2O4
Molecular Weight473.01 g/mol
Exact Mass472.21
IUPAC Nametert-butyl (4S)-4-[2-[4-[(4-chlorobenzoyl)-methylamino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCN(C(=O)c1ccc(Cl)cc1)c1ccc(CC[C@H]2COC(C)(C)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H33ClN2O4/c1-25(2,3)33-24(31)29-22(17-32-26(29,4)5)16-9-18-7-14-21(15-8-18)28(6)23(30)19-10-12-20(27)13-11-19/h7-8,10-15,22H,9,16-17H2,1-6H3/t22-/m0/s1
InChIKeyYLNXTOSOLDMSHN-QFIPXVFZSA-N
XLogP5.92
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.01
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[2-[4-[(4-chlorobenzoyl)-methylamino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[2-[4-[(4-chlorobenzoyl)-methylamino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 67151549) is tert-butyl (4S)-4-[2-[4-[(4-chlorobenzoyl)-methylamino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[2-[4-[(4-chlorobenzoyl)-methylamino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[2-[4-[(4-chlorobenzoyl)-methylamino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CN(C(=O)c1ccc(Cl)cc1)c1ccc(CC[C@H]2COC(C)(C)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (4S)-4-[2-[4-[(4-chlorobenzoyl)-methylamino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is YLNXTOSOLDMSHN-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H33ClN2O4/c1-25(2,3)33-24(31)29-22(17-32-26(29,4)5)16-9-18-7-14-21(15-8-18)28(6)23(30)19-10-12-20(27)13-11-19/h7-8,10-15,22H,9,16-17H2,1-6H3/t22-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[2-[4-[(4-chlorobenzoyl)-methylamino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[2-[4-[(4-chlorobenzoyl)-methylamino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 473.01 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[2-[4-[(4-chlorobenzoyl)-methylamino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 67151549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).