tert-butyl (3S,5S)-3-[(4-bromophenyl)carbamoyl]-5-ethoxy-1,2-oxazolidine-2-carboxylate

C34H46Br2N4O10 — CID 139123861

IUPACtert-butyl (3S,5S)-3-[(4-bromophenyl)carbamoyl]-5-ethoxy-1,2-oxazolidine-2-carboxylate
SMILESCCO[C@@H]1C[C@@H](C(=O)Nc2ccc(Br)cc2)N(C(=O)OC(C)(C)C)O1.CCO[C@@H]1C[C@@H](C(=O)Nc2ccc(Br)cc2)N(C(=O)OC(C)(C)C)O1
InChIInChI=1S/2C17H23BrN2O5/c2*1-5-23-14-10-13(20(25-14)16(22)24-17(2,3)4)15(21)19-12-8-6-11(18)7-9-12/h2*6-9,13-14H,5,10H2,1-4H3,(H,19,21)/t2*13-,14-/m00/s1
InChIKeyCBFOSBLGAKAUDK-LTMHQGPTSA-N
MW830.57 g/mol
LogP7.38
Rot. Bonds8

About tert-butyl (3S,5S)-3-[(4-bromophenyl)carbamoyl]-5-ethoxy-1,2-oxazolidine-2-carboxylate

tert-butyl (3S,5S)-3-[(4-bromophenyl)carbamoyl]-5-ethoxy-1,2-oxazolidine-2-carboxylate (PubChem CID 139123861) has the molecular formula C34H46Br2N4O10 and a molecular weight of 830.57 g/mol. Its IUPAC name is tert-butyl (3S,5S)-3-[(4-bromophenyl)carbamoyl]-5-ethoxy-1,2-oxazolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5S)-3-[(4-bromophenyl)carbamoyl]-5-ethoxy-1,2-oxazolidine-2-carboxylate
PubChem CID139123861
Molecular FormulaC34H46Br2N4O10
Molecular Weight830.57 g/mol
Exact Mass828.16
IUPAC Nametert-butyl (3S,5S)-3-[(4-bromophenyl)carbamoyl]-5-ethoxy-1,2-oxazolidine-2-carboxylate
SMILESCCO[C@@H]1C[C@@H](C(=O)Nc2ccc(Br)cc2)N(C(=O)OC(C)(C)C)O1.CCO[C@@H]1C[C@@H](C(=O)Nc2ccc(Br)cc2)N(C(=O)OC(C)(C)C)O1
InChIInChI=1S/2C17H23BrN2O5/c2*1-5-23-14-10-13(20(25-14)16(22)24-17(2,3)4)15(21)19-12-8-6-11(18)7-9-12/h2*6-9,13-14H,5,10H2,1-4H3,(H,19,21)/t2*13-,14-/m00/s1
InChIKeyCBFOSBLGAKAUDK-LTMHQGPTSA-N
XLogP7.38
TPSA154.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.57
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

tert-butyl (4S)-4-[(4-bromophenyl)carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 96564439
tert-butyl (4R)-4-[(4-ethoxyphenyl)carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 96564467
tert-butyl 2-[(4-ethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110426719
tert-butyl (3S,4R)-3-(4-bromophenyl)-4-[(4-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 71481971
N-(4-bromophenyl)-1-ethylpiperidine-2-carboxamide
CID 47074748
tert-butyl (2S)-2-[[4-(hydroxymethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 172641100
tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355338
tert-butyl 2-[[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 155819065
tert-butyl 2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876068
tert-butyl (2R)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797689
tert-butyl (2S)-2-[(4-phenyldiazenylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11101307
tert-butyl 2-[[4-(4-bromophenyl)anilino]carbamoyl]pyrrolidine-1-carboxylate
CID 151316038

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5S)-3-[(4-bromophenyl)carbamoyl]-5-ethoxy-1,2-oxazolidine-2-carboxylate?
The IUPAC name of tert-butyl (3S,5S)-3-[(4-bromophenyl)carbamoyl]-5-ethoxy-1,2-oxazolidine-2-carboxylate (CID 139123861) is tert-butyl (3S,5S)-3-[(4-bromophenyl)carbamoyl]-5-ethoxy-1,2-oxazolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (3S,5S)-3-[(4-bromophenyl)carbamoyl]-5-ethoxy-1,2-oxazolidine-2-carboxylate?
The canonical SMILES for tert-butyl (3S,5S)-3-[(4-bromophenyl)carbamoyl]-5-ethoxy-1,2-oxazolidine-2-carboxylate is CCO[C@@H]1C[C@@H](C(=O)Nc2ccc(Br)cc2)N(C(=O)OC(C)(C)C)O1.CCO[C@@H]1C[C@@H](C(=O)Nc2ccc(Br)cc2)N(C(=O)OC(C)(C)C)O1.
What is the InChIKey of tert-butyl (3S,5S)-3-[(4-bromophenyl)carbamoyl]-5-ethoxy-1,2-oxazolidine-2-carboxylate?
The InChIKey is CBFOSBLGAKAUDK-LTMHQGPTSA-N. The full InChI is InChI=1S/2C17H23BrN2O5/c2*1-5-23-14-10-13(20(25-14)16(22)24-17(2,3)4)15(21)19-12-8-6-11(18)7-9-12/h2*6-9,13-14H,5,10H2,1-4H3,(H,19,21)/t2*13-,14-/m00/s1.
What are the key properties of tert-butyl (3S,5S)-3-[(4-bromophenyl)carbamoyl]-5-ethoxy-1,2-oxazolidine-2-carboxylate?
tert-butyl (3S,5S)-3-[(4-bromophenyl)carbamoyl]-5-ethoxy-1,2-oxazolidine-2-carboxylate has a molecular weight of 830.57 g/mol, XLogP of 7.38, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5S)-3-[(4-bromophenyl)carbamoyl]-5-ethoxy-1,2-oxazolidine-2-carboxylate is sourced from PubChem (CID 139123861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).