tert-butyl (2R,3S)-3-(4-bromophenyl)-2-(quinolin-8-ylcarbamoyl)azetidine-1-carboxylate

C24H24BrN3O3 — CID 176615729

IUPACtert-butyl (2R,3S)-3-(4-bromophenyl)-2-(quinolin-8-ylcarbamoyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](c2ccc(Br)cc2)[C@@H]1C(=O)Nc1cccc2cccnc12
InChIInChI=1S/C24H24BrN3O3/c1-24(2,3)31-23(30)28-14-18(15-9-11-17(25)12-10-15)21(28)22(29)27-19-8-4-6-16-7-5-13-26-20(16)19/h4-13,18,21H,14H2,1-3H3,(H,27,29)/t18-,21-/m1/s1
InChIKeyPOTLRWLFMUOXHW-WIYYLYMNSA-N
MW482.38 g/mol
LogP5.34
Rot. Bonds3

About tert-butyl (2R,3S)-3-(4-bromophenyl)-2-(quinolin-8-ylcarbamoyl)azetidine-1-carboxylate

tert-butyl (2R,3S)-3-(4-bromophenyl)-2-(quinolin-8-ylcarbamoyl)azetidine-1-carboxylate (PubChem CID 176615729) has the molecular formula C24H24BrN3O3 and a molecular weight of 482.38 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-(4-bromophenyl)-2-(quinolin-8-ylcarbamoyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-(4-bromophenyl)-2-(quinolin-8-ylcarbamoyl)azetidine-1-carboxylate
PubChem CID176615729
Molecular FormulaC24H24BrN3O3
Molecular Weight482.38 g/mol
Exact Mass481.10
IUPAC Nametert-butyl (2R,3S)-3-(4-bromophenyl)-2-(quinolin-8-ylcarbamoyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](c2ccc(Br)cc2)[C@@H]1C(=O)Nc1cccc2cccnc12
InChIInChI=1S/C24H24BrN3O3/c1-24(2,3)31-23(30)28-14-18(15-9-11-17(25)12-10-15)21(28)22(29)27-19-8-4-6-16-7-5-13-26-20(16)19/h4-13,18,21H,14H2,1-3H3,(H,27,29)/t18-,21-/m1/s1
InChIKeyPOTLRWLFMUOXHW-WIYYLYMNSA-N
XLogP5.34
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.38
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-(quinolin-8-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 69444585
tert-butyl (3R,4S)-3-phenyl-4-(quinolin-8-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 156839576
tert-butyl (3R,4R)-4-phenyl-3-(quinolin-8-ylcarbamoyl)piperidine-1-carboxylate
CID 170566687
3-(4-carbamoylphenyl)-1-prop-2-enoyl-N-quinolin-8-ylazetidine-2-carboxamide
CID 177188397
tert-butyl 3-(4-bromophenyl)-2-sulfanylazetidine-1-carboxylate
CID 175385818
(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylazetidine-2-carboxylic acid
CID 171397063
N-quinolin-8-ylcyclohexanecarboxamide
CID 835933
tert-butyl 2-methyl-4-quinolin-8-ylpiperazine-1-carboxylate
CID 156557842
tert-butyl 3-(quinolin-8-ylmethylamino)azetidine-1-carboxylate
CID 103740770
2,2-dimethyl-N-quinolin-8-ylpropanamide;molecular hydrogen
CID 143593011
cis-(2S,6R)-2,6-diphenyl-N-quinolin-8-ylcyclohexane-1-carboxamide
CID 177490344
tert-butyl N-[4-oxo-4-(quinolin-8-ylamino)butyl]carbamate
CID 51217671

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-3-(4-bromophenyl)-2-(quinolin-8-ylcarbamoyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-3-(4-bromophenyl)-2-(quinolin-8-ylcarbamoyl)azetidine-1-carboxylate (CID 176615729) is tert-butyl (2R,3S)-3-(4-bromophenyl)-2-(quinolin-8-ylcarbamoyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-3-(4-bromophenyl)-2-(quinolin-8-ylcarbamoyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-3-(4-bromophenyl)-2-(quinolin-8-ylcarbamoyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](c2ccc(Br)cc2)[C@@H]1C(=O)Nc1cccc2cccnc12.
What is the InChIKey of tert-butyl (2R,3S)-3-(4-bromophenyl)-2-(quinolin-8-ylcarbamoyl)azetidine-1-carboxylate?
The InChIKey is POTLRWLFMUOXHW-WIYYLYMNSA-N. The full InChI is InChI=1S/C24H24BrN3O3/c1-24(2,3)31-23(30)28-14-18(15-9-11-17(25)12-10-15)21(28)22(29)27-19-8-4-6-16-7-5-13-26-20(16)19/h4-13,18,21H,14H2,1-3H3,(H,27,29)/t18-,21-/m1/s1.
What are the key properties of tert-butyl (2R,3S)-3-(4-bromophenyl)-2-(quinolin-8-ylcarbamoyl)azetidine-1-carboxylate?
tert-butyl (2R,3S)-3-(4-bromophenyl)-2-(quinolin-8-ylcarbamoyl)azetidine-1-carboxylate has a molecular weight of 482.38 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-(4-bromophenyl)-2-(quinolin-8-ylcarbamoyl)azetidine-1-carboxylate is sourced from PubChem (CID 176615729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).