methyl (4S)-4-[3-(N-benzyl-2-bromoanilino)-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C23H27BrN2O4 — CID 102488366

IUPACmethyl (4S)-4-[3-(N-benzyl-2-bromoanilino)-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)N1[C@@H](CCC(=O)N(Cc2ccccc2)c2ccccc2Br)COC1(C)C
InChIInChI=1S/C23H27BrN2O4/c1-23(2)26(22(28)29-3)18(16-30-23)13-14-21(27)25(15-17-9-5-4-6-10-17)20-12-8-7-11-19(20)24/h4-12,18H,13-16H2,1-3H3/t18-/m0/s1
InChIKeyLHPJRFKPFNOSQZ-SFHVURJKSA-N
MW475.38 g/mol
LogP4.97
Rot. Bonds6

About methyl (4S)-4-[3-(N-benzyl-2-bromoanilino)-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

methyl (4S)-4-[3-(N-benzyl-2-bromoanilino)-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 102488366) has the molecular formula C23H27BrN2O4 and a molecular weight of 475.38 g/mol. Its IUPAC name is methyl (4S)-4-[3-(N-benzyl-2-bromoanilino)-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-[3-(N-benzyl-2-bromoanilino)-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID102488366
Molecular FormulaC23H27BrN2O4
Molecular Weight475.38 g/mol
Exact Mass474.12
IUPAC Namemethyl (4S)-4-[3-(N-benzyl-2-bromoanilino)-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)N1[C@@H](CCC(=O)N(Cc2ccccc2)c2ccccc2Br)COC1(C)C
InChIInChI=1S/C23H27BrN2O4/c1-23(2)26(22(28)29-3)18(16-30-23)13-14-21(27)25(15-17-9-5-4-6-10-17)20-12-8-7-11-19(20)24/h4-12,18H,13-16H2,1-3H3/t18-/m0/s1
InChIKeyLHPJRFKPFNOSQZ-SFHVURJKSA-N
XLogP4.97
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[3-(N-benzyl-2-bromoanilino)-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of methyl (4S)-4-[3-(N-benzyl-2-bromoanilino)-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 102488366) is methyl (4S)-4-[3-(N-benzyl-2-bromoanilino)-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for methyl (4S)-4-[3-(N-benzyl-2-bromoanilino)-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for methyl (4S)-4-[3-(N-benzyl-2-bromoanilino)-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is COC(=O)N1[C@@H](CCC(=O)N(Cc2ccccc2)c2ccccc2Br)COC1(C)C.
What is the InChIKey of methyl (4S)-4-[3-(N-benzyl-2-bromoanilino)-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is LHPJRFKPFNOSQZ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27BrN2O4/c1-23(2)26(22(28)29-3)18(16-30-23)13-14-21(27)25(15-17-9-5-4-6-10-17)20-12-8-7-11-19(20)24/h4-12,18H,13-16H2,1-3H3/t18-/m0/s1.
What are the key properties of methyl (4S)-4-[3-(N-benzyl-2-bromoanilino)-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
methyl (4S)-4-[3-(N-benzyl-2-bromoanilino)-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 475.38 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[3-(N-benzyl-2-bromoanilino)-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 102488366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).